{ "best_metric": 0.08238392323255539, "best_model_checkpoint": "./checkpoints/conditional/surfbartv2-sample1024-merge-angles-0421/checkpoint-175000", "epoch": 16.568831660670327, "eval_steps": 5000, "global_step": 175000, "is_hyper_param_search": false, "is_local_process_zero": true, "is_world_process_zero": true, "log_history": [ { "epoch": 0, "eval_avg_Novelty": 0.0, "eval_avg_Uniqueness": 0.0, "eval_avg_Validity": 0.0, "eval_avg_Validity * Uniqueness": 0.0, "eval_avg_shape_similarity": 0.0, "eval_avg_tanimoto_similarity": 0.0, "eval_loss": 6.358407974243164, "eval_max_shape_similarity": 0.0, "eval_max_tanimoto_similarity": 0.0, "eval_runtime": 1032.0749, "eval_samples_per_second": 0.969, "eval_steps_per_second": 0.121, "step": 0 }, { "epoch": 9.46790380609733e-05, "grad_norm": 7.970709323883057, "learning_rate": 1.893580761219466e-09, "loss": 6.3182, "step": 1 }, { "epoch": 0.004733951903048665, "grad_norm": 8.037538528442383, "learning_rate": 9.467903806097331e-08, "loss": 6.3176, "step": 50 }, { "epoch": 0.00946790380609733, "grad_norm": 8.225175857543945, "learning_rate": 1.8935807612194662e-07, "loss": 6.3015, "step": 100 }, { "epoch": 0.014201855709145995, "grad_norm": 8.710188865661621, "learning_rate": 2.840371141829199e-07, "loss": 6.2692, "step": 150 }, { "epoch": 0.01893580761219466, "grad_norm": 9.742839813232422, "learning_rate": 3.7871615224389325e-07, "loss": 6.2163, "step": 200 }, { "epoch": 0.023669759515243326, "grad_norm": 11.4334135055542, "learning_rate": 4.733951903048665e-07, "loss": 6.14, "step": 250 }, { "epoch": 0.02840371141829199, "grad_norm": 13.747732162475586, "learning_rate": 5.680742283658398e-07, "loss": 6.0372, "step": 300 }, { "epoch": 0.03313766332134065, "grad_norm": 16.294845581054688, "learning_rate": 6.627532664268131e-07, "loss": 5.9089, "step": 350 }, { "epoch": 0.03787161522438932, "grad_norm": 18.487802505493164, "learning_rate": 7.574323044877865e-07, "loss": 5.7672, "step": 400 }, { "epoch": 0.04260556712743799, "grad_norm": 20.184083938598633, "learning_rate": 8.521113425487597e-07, "loss": 5.626, "step": 450 }, { "epoch": 0.04733951903048665, "grad_norm": 21.35621452331543, "learning_rate": 9.46790380609733e-07, "loss": 5.492, "step": 500 }, { "epoch": 0.052073470933535315, "grad_norm": 22.05476951599121, "learning_rate": 1.0414694186707064e-06, "loss": 5.3671, "step": 550 }, { "epoch": 0.05680742283658398, "grad_norm": 22.596914291381836, "learning_rate": 1.1361484567316796e-06, "loss": 5.2504, "step": 600 }, { "epoch": 0.06154137473963264, "grad_norm": 22.94537925720215, "learning_rate": 1.2308274947926531e-06, "loss": 5.1401, "step": 650 }, { "epoch": 0.0662753266426813, "grad_norm": 23.18343734741211, "learning_rate": 1.3255065328536263e-06, "loss": 5.0321, "step": 700 }, { "epoch": 0.07100927854572997, "grad_norm": 23.334928512573242, "learning_rate": 1.4201855709145996e-06, "loss": 4.9215, "step": 750 }, { "epoch": 0.07574323044877863, "grad_norm": 23.428382873535156, "learning_rate": 1.514864608975573e-06, "loss": 4.8045, "step": 800 }, { "epoch": 0.08047718235182731, "grad_norm": 23.346904754638672, "learning_rate": 1.6095436470365461e-06, "loss": 4.6785, "step": 850 }, { "epoch": 0.08521113425487598, "grad_norm": 23.48237419128418, "learning_rate": 1.7042226850975195e-06, "loss": 4.546, "step": 900 }, { "epoch": 0.08994508615792464, "grad_norm": 23.625232696533203, "learning_rate": 1.7989017231584928e-06, "loss": 4.4103, "step": 950 }, { "epoch": 0.0946790380609733, "grad_norm": 23.619449615478516, "learning_rate": 1.893580761219466e-06, "loss": 4.272, "step": 1000 }, { "epoch": 0.09941298996402197, "grad_norm": 23.675399780273438, "learning_rate": 1.9882597992804395e-06, "loss": 4.1302, "step": 1050 }, { "epoch": 0.10414694186707063, "grad_norm": 23.613283157348633, "learning_rate": 2.082938837341413e-06, "loss": 3.9864, "step": 1100 }, { "epoch": 0.1088808937701193, "grad_norm": 23.59781265258789, "learning_rate": 2.177617875402386e-06, "loss": 3.8374, "step": 1150 }, { "epoch": 0.11361484567316796, "grad_norm": 23.51061248779297, "learning_rate": 2.272296913463359e-06, "loss": 3.6844, "step": 1200 }, { "epoch": 0.11834879757621662, "grad_norm": 23.430238723754883, "learning_rate": 2.3669759515243325e-06, "loss": 3.5259, "step": 1250 }, { "epoch": 0.12308274947926529, "grad_norm": 23.38821792602539, "learning_rate": 2.4616549895853063e-06, "loss": 3.3613, "step": 1300 }, { "epoch": 0.12781670138231396, "grad_norm": 23.19747543334961, "learning_rate": 2.5563340276462792e-06, "loss": 3.1902, "step": 1350 }, { "epoch": 0.1325506532853626, "grad_norm": 22.995256423950195, "learning_rate": 2.6510130657072526e-06, "loss": 3.0129, "step": 1400 }, { "epoch": 0.1372846051884113, "grad_norm": 22.768558502197266, "learning_rate": 2.745692103768226e-06, "loss": 2.8303, "step": 1450 }, { "epoch": 0.14201855709145994, "grad_norm": 22.41179084777832, "learning_rate": 2.8403711418291993e-06, "loss": 2.6438, "step": 1500 }, { "epoch": 0.14675250899450862, "grad_norm": 21.958585739135742, "learning_rate": 2.9350501798901726e-06, "loss": 2.4562, "step": 1550 }, { "epoch": 0.15148646089755727, "grad_norm": 21.400272369384766, "learning_rate": 3.029729217951146e-06, "loss": 2.2672, "step": 1600 }, { "epoch": 0.15622041280060595, "grad_norm": 20.7724552154541, "learning_rate": 3.124408256012119e-06, "loss": 2.0784, "step": 1650 }, { "epoch": 0.16095436470365462, "grad_norm": 19.997751235961914, "learning_rate": 3.2190872940730923e-06, "loss": 1.8901, "step": 1700 }, { "epoch": 0.16568831660670327, "grad_norm": 19.001361846923828, "learning_rate": 3.3137663321340656e-06, "loss": 1.7057, "step": 1750 }, { "epoch": 0.17042226850975195, "grad_norm": 17.81275177001953, "learning_rate": 3.408445370195039e-06, "loss": 1.5241, "step": 1800 }, { "epoch": 0.1751562204128006, "grad_norm": 16.441604614257812, "learning_rate": 3.5031244082560123e-06, "loss": 1.3506, "step": 1850 }, { "epoch": 0.17989017231584928, "grad_norm": 14.868178367614746, "learning_rate": 3.5978034463169857e-06, "loss": 1.1851, "step": 1900 }, { "epoch": 0.18462412421889793, "grad_norm": 13.142340660095215, "learning_rate": 3.692482484377959e-06, "loss": 1.0327, "step": 1950 }, { "epoch": 0.1893580761219466, "grad_norm": 11.416559219360352, "learning_rate": 3.787161522438932e-06, "loss": 0.8923, "step": 2000 }, { "epoch": 0.19409202802499526, "grad_norm": 9.591724395751953, "learning_rate": 3.881840560499906e-06, "loss": 0.7679, "step": 2050 }, { "epoch": 0.19882597992804393, "grad_norm": 7.895562648773193, "learning_rate": 3.976519598560879e-06, "loss": 0.6594, "step": 2100 }, { "epoch": 0.20355993183109258, "grad_norm": 6.330946922302246, "learning_rate": 4.071198636621852e-06, "loss": 0.5693, "step": 2150 }, { "epoch": 0.20829388373414126, "grad_norm": 4.912182807922363, "learning_rate": 4.165877674682826e-06, "loss": 0.4941, "step": 2200 }, { "epoch": 0.21302783563718994, "grad_norm": 3.765130043029785, "learning_rate": 4.260556712743799e-06, "loss": 0.4327, "step": 2250 }, { "epoch": 0.2177617875402386, "grad_norm": 2.815230369567871, "learning_rate": 4.355235750804772e-06, "loss": 0.3826, "step": 2300 }, { "epoch": 0.22249573944328727, "grad_norm": 2.078862428665161, "learning_rate": 4.449914788865745e-06, "loss": 0.3442, "step": 2350 }, { "epoch": 0.22722969134633592, "grad_norm": 1.4935587644577026, "learning_rate": 4.544593826926718e-06, "loss": 0.3147, "step": 2400 }, { "epoch": 0.2319636432493846, "grad_norm": 1.0618141889572144, "learning_rate": 4.639272864987692e-06, "loss": 0.2907, "step": 2450 }, { "epoch": 0.23669759515243324, "grad_norm": 0.7717891335487366, "learning_rate": 4.733951903048665e-06, "loss": 0.2706, "step": 2500 }, { "epoch": 0.24143154705548192, "grad_norm": 0.6020333170890808, "learning_rate": 4.828630941109638e-06, "loss": 0.2564, "step": 2550 }, { "epoch": 0.24616549895853057, "grad_norm": 0.4904375672340393, "learning_rate": 4.923309979170613e-06, "loss": 0.2465, "step": 2600 }, { "epoch": 0.2508994508615792, "grad_norm": 0.41467633843421936, "learning_rate": 5.017989017231585e-06, "loss": 0.238, "step": 2650 }, { "epoch": 0.2556334027646279, "grad_norm": 0.35513949394226074, "learning_rate": 5.1126680552925584e-06, "loss": 0.232, "step": 2700 }, { "epoch": 0.2603673546676766, "grad_norm": 0.3087500035762787, "learning_rate": 5.207347093353532e-06, "loss": 0.227, "step": 2750 }, { "epoch": 0.2651013065707252, "grad_norm": 0.2713764011859894, "learning_rate": 5.302026131414505e-06, "loss": 0.2222, "step": 2800 }, { "epoch": 0.26983525847377393, "grad_norm": 0.2506912350654602, "learning_rate": 5.3967051694754785e-06, "loss": 0.2185, "step": 2850 }, { "epoch": 0.2745692103768226, "grad_norm": 0.2212769240140915, "learning_rate": 5.491384207536452e-06, "loss": 0.2142, "step": 2900 }, { "epoch": 0.27930316227987123, "grad_norm": 0.20589683949947357, "learning_rate": 5.586063245597424e-06, "loss": 0.211, "step": 2950 }, { "epoch": 0.2840371141829199, "grad_norm": 0.18503190577030182, "learning_rate": 5.6807422836583986e-06, "loss": 0.2071, "step": 3000 }, { "epoch": 0.2887710660859686, "grad_norm": 0.17581452429294586, "learning_rate": 5.775421321719372e-06, "loss": 0.2054, "step": 3050 }, { "epoch": 0.29350501798901724, "grad_norm": 0.178862065076828, "learning_rate": 5.870100359780345e-06, "loss": 0.203, "step": 3100 }, { "epoch": 0.2982389698920659, "grad_norm": 0.1471567004919052, "learning_rate": 5.964779397841319e-06, "loss": 0.2003, "step": 3150 }, { "epoch": 0.30297292179511454, "grad_norm": 0.13906235992908478, "learning_rate": 6.059458435902292e-06, "loss": 0.1981, "step": 3200 }, { "epoch": 0.30770687369816324, "grad_norm": 0.13208743929862976, "learning_rate": 6.1541374739632645e-06, "loss": 0.1962, "step": 3250 }, { "epoch": 0.3124408256012119, "grad_norm": 0.13129469752311707, "learning_rate": 6.248816512024238e-06, "loss": 0.1951, "step": 3300 }, { "epoch": 0.31717477750426054, "grad_norm": 0.12549753487110138, "learning_rate": 6.343495550085211e-06, "loss": 0.1938, "step": 3350 }, { "epoch": 0.32190872940730925, "grad_norm": 0.11257831007242203, "learning_rate": 6.4381745881461845e-06, "loss": 0.1917, "step": 3400 }, { "epoch": 0.3266426813103579, "grad_norm": 0.10804817080497742, "learning_rate": 6.532853626207158e-06, "loss": 0.1909, "step": 3450 }, { "epoch": 0.33137663321340655, "grad_norm": 0.1060580164194107, "learning_rate": 6.627532664268131e-06, "loss": 0.1894, "step": 3500 }, { "epoch": 0.3361105851164552, "grad_norm": 0.10010967403650284, "learning_rate": 6.722211702329105e-06, "loss": 0.1882, "step": 3550 }, { "epoch": 0.3408445370195039, "grad_norm": 0.09037353843450546, "learning_rate": 6.816890740390078e-06, "loss": 0.1869, "step": 3600 }, { "epoch": 0.34557848892255255, "grad_norm": 0.09236586838960648, "learning_rate": 6.911569778451052e-06, "loss": 0.1859, "step": 3650 }, { "epoch": 0.3503124408256012, "grad_norm": 0.08866164833307266, "learning_rate": 7.006248816512025e-06, "loss": 0.1845, "step": 3700 }, { "epoch": 0.35504639272864985, "grad_norm": 0.09067222476005554, "learning_rate": 7.100927854572997e-06, "loss": 0.1832, "step": 3750 }, { "epoch": 0.35978034463169856, "grad_norm": 0.10874281078577042, "learning_rate": 7.195606892633971e-06, "loss": 0.1828, "step": 3800 }, { "epoch": 0.3645142965347472, "grad_norm": 0.11029458045959473, "learning_rate": 7.290285930694944e-06, "loss": 0.1812, "step": 3850 }, { "epoch": 0.36924824843779586, "grad_norm": 0.08662180602550507, "learning_rate": 7.384964968755918e-06, "loss": 0.1808, "step": 3900 }, { "epoch": 0.37398220034084456, "grad_norm": 0.09555237740278244, "learning_rate": 7.479644006816891e-06, "loss": 0.1797, "step": 3950 }, { "epoch": 0.3787161522438932, "grad_norm": 0.08715585619211197, "learning_rate": 7.574323044877864e-06, "loss": 0.1789, "step": 4000 }, { "epoch": 0.38345010414694186, "grad_norm": 0.07400622218847275, "learning_rate": 7.669002082938838e-06, "loss": 0.1781, "step": 4050 }, { "epoch": 0.3881840560499905, "grad_norm": 0.07790540158748627, "learning_rate": 7.763681120999811e-06, "loss": 0.1774, "step": 4100 }, { "epoch": 0.3929180079530392, "grad_norm": 0.08480226248502731, "learning_rate": 7.858360159060785e-06, "loss": 0.1763, "step": 4150 }, { "epoch": 0.39765195985608787, "grad_norm": 0.0803455337882042, "learning_rate": 7.953039197121758e-06, "loss": 0.1753, "step": 4200 }, { "epoch": 0.4023859117591365, "grad_norm": 0.10643504559993744, "learning_rate": 8.047718235182731e-06, "loss": 0.1751, "step": 4250 }, { "epoch": 0.40711986366218517, "grad_norm": 0.09952766448259354, "learning_rate": 8.142397273243705e-06, "loss": 0.1746, "step": 4300 }, { "epoch": 0.41185381556523387, "grad_norm": 0.0841522142291069, "learning_rate": 8.237076311304677e-06, "loss": 0.1732, "step": 4350 }, { "epoch": 0.4165877674682825, "grad_norm": 0.07729264348745346, "learning_rate": 8.331755349365652e-06, "loss": 0.1732, "step": 4400 }, { "epoch": 0.42132171937133117, "grad_norm": 0.06438317149877548, "learning_rate": 8.426434387426623e-06, "loss": 0.1722, "step": 4450 }, { "epoch": 0.4260556712743799, "grad_norm": 0.08099427819252014, "learning_rate": 8.521113425487598e-06, "loss": 0.1719, "step": 4500 }, { "epoch": 0.4307896231774285, "grad_norm": 0.07943963259458542, "learning_rate": 8.61579246354857e-06, "loss": 0.1712, "step": 4550 }, { "epoch": 0.4355235750804772, "grad_norm": 0.08897298574447632, "learning_rate": 8.710471501609543e-06, "loss": 0.1708, "step": 4600 }, { "epoch": 0.4402575269835258, "grad_norm": 0.09109069406986237, "learning_rate": 8.805150539670518e-06, "loss": 0.1695, "step": 4650 }, { "epoch": 0.44499147888657453, "grad_norm": 0.07553213089704514, "learning_rate": 8.89982957773149e-06, "loss": 0.1694, "step": 4700 }, { "epoch": 0.4497254307896232, "grad_norm": 0.06408537179231644, "learning_rate": 8.994508615792465e-06, "loss": 0.1686, "step": 4750 }, { "epoch": 0.45445938269267183, "grad_norm": 0.07089246809482574, "learning_rate": 9.089187653853437e-06, "loss": 0.168, "step": 4800 }, { "epoch": 0.4591933345957205, "grad_norm": 0.06263752281665802, "learning_rate": 9.183866691914412e-06, "loss": 0.167, "step": 4850 }, { "epoch": 0.4639272864987692, "grad_norm": 0.07120178639888763, "learning_rate": 9.278545729975383e-06, "loss": 0.1675, "step": 4900 }, { "epoch": 0.46866123840181784, "grad_norm": 0.06125203147530556, "learning_rate": 9.373224768036357e-06, "loss": 0.1665, "step": 4950 }, { "epoch": 0.4733951903048665, "grad_norm": 0.06091783195734024, "learning_rate": 9.46790380609733e-06, "loss": 0.1659, "step": 5000 }, { "epoch": 0.4733951903048665, "eval_avg_Novelty": 0.9834166751035991, "eval_avg_Uniqueness": 1.0, "eval_avg_Validity": 0.32326, "eval_avg_Validity * Uniqueness": 0.32326, "eval_avg_shape_similarity": 0.6215544795502835, "eval_avg_tanimoto_similarity": 0.10829433665875206, "eval_loss": 0.1610807627439499, "eval_max_shape_similarity": 0.7324284002643031, "eval_max_tanimoto_similarity": 0.16026500030199964, "eval_runtime": 993.412, "eval_samples_per_second": 1.007, "eval_steps_per_second": 0.126, "step": 5000 }, { "epoch": 0.4781291422079152, "grad_norm": 0.057293664664030075, "learning_rate": 9.562582844158303e-06, "loss": 0.1658, "step": 5050 }, { "epoch": 0.48286309411096384, "grad_norm": 0.06112685427069664, "learning_rate": 9.657261882219277e-06, "loss": 0.165, "step": 5100 }, { "epoch": 0.4875970460140125, "grad_norm": 0.06201581656932831, "learning_rate": 9.75194092028025e-06, "loss": 0.1645, "step": 5150 }, { "epoch": 0.49233099791706114, "grad_norm": 0.07300087809562683, "learning_rate": 9.846619958341225e-06, "loss": 0.1647, "step": 5200 }, { "epoch": 0.49706494982010985, "grad_norm": 0.08084727823734283, "learning_rate": 9.941298996402197e-06, "loss": 0.1642, "step": 5250 }, { "epoch": 0.5017989017231584, "grad_norm": 0.060179952532052994, "learning_rate": 1.003597803446317e-05, "loss": 0.1629, "step": 5300 }, { "epoch": 0.5065328536262071, "grad_norm": 0.07115716487169266, "learning_rate": 1.0130657072524144e-05, "loss": 0.1628, "step": 5350 }, { "epoch": 0.5112668055292559, "grad_norm": 0.059127550572156906, "learning_rate": 1.0225336110585117e-05, "loss": 0.1617, "step": 5400 }, { "epoch": 0.5160007574323044, "grad_norm": 0.06290599703788757, "learning_rate": 1.032001514864609e-05, "loss": 0.1613, "step": 5450 }, { "epoch": 0.5207347093353532, "grad_norm": 0.07742061465978622, "learning_rate": 1.0414694186707064e-05, "loss": 0.1619, "step": 5500 }, { "epoch": 0.5254686612384019, "grad_norm": 0.07562921941280365, "learning_rate": 1.0509373224768037e-05, "loss": 0.1611, "step": 5550 }, { "epoch": 0.5302026131414505, "grad_norm": 0.11120010912418365, "learning_rate": 1.060405226282901e-05, "loss": 0.161, "step": 5600 }, { "epoch": 0.5349365650444992, "grad_norm": 0.06713132560253143, "learning_rate": 1.0698731300889984e-05, "loss": 0.1598, "step": 5650 }, { "epoch": 0.5396705169475479, "grad_norm": 0.060163676738739014, "learning_rate": 1.0793410338950957e-05, "loss": 0.1596, "step": 5700 }, { "epoch": 0.5444044688505965, "grad_norm": 0.0626121535897255, "learning_rate": 1.088808937701193e-05, "loss": 0.1591, "step": 5750 }, { "epoch": 0.5491384207536452, "grad_norm": 0.07081044465303421, "learning_rate": 1.0982768415072904e-05, "loss": 0.1589, "step": 5800 }, { "epoch": 0.5538723726566938, "grad_norm": 0.06123196333646774, "learning_rate": 1.1077447453133877e-05, "loss": 0.1589, "step": 5850 }, { "epoch": 0.5586063245597425, "grad_norm": 0.0648561492562294, "learning_rate": 1.1172126491194849e-05, "loss": 0.1584, "step": 5900 }, { "epoch": 0.5633402764627912, "grad_norm": 0.05575123429298401, "learning_rate": 1.1266805529255824e-05, "loss": 0.158, "step": 5950 }, { "epoch": 0.5680742283658398, "grad_norm": 0.07207785546779633, "learning_rate": 1.1361484567316797e-05, "loss": 0.1579, "step": 6000 }, { "epoch": 0.5728081802688885, "grad_norm": 0.08284075558185577, "learning_rate": 1.145616360537777e-05, "loss": 0.1573, "step": 6050 }, { "epoch": 0.5775421321719372, "grad_norm": 0.0588047169148922, "learning_rate": 1.1550842643438744e-05, "loss": 0.1564, "step": 6100 }, { "epoch": 0.5822760840749858, "grad_norm": 0.07547415792942047, "learning_rate": 1.1645521681499715e-05, "loss": 0.1557, "step": 6150 }, { "epoch": 0.5870100359780345, "grad_norm": 0.05839760974049568, "learning_rate": 1.174020071956069e-05, "loss": 0.1563, "step": 6200 }, { "epoch": 0.5917439878810832, "grad_norm": 0.11962837725877762, "learning_rate": 1.1834879757621662e-05, "loss": 0.1555, "step": 6250 }, { "epoch": 0.5964779397841318, "grad_norm": 0.05677473917603493, "learning_rate": 1.1929558795682637e-05, "loss": 0.1556, "step": 6300 }, { "epoch": 0.6012118916871805, "grad_norm": 0.08552202582359314, "learning_rate": 1.2024237833743609e-05, "loss": 0.1553, "step": 6350 }, { "epoch": 0.6059458435902291, "grad_norm": 0.06755959242582321, "learning_rate": 1.2118916871804584e-05, "loss": 0.1551, "step": 6400 }, { "epoch": 0.6106797954932778, "grad_norm": 0.06623166054487228, "learning_rate": 1.2213595909865556e-05, "loss": 0.1546, "step": 6450 }, { "epoch": 0.6154137473963265, "grad_norm": 0.05379049852490425, "learning_rate": 1.2308274947926529e-05, "loss": 0.1538, "step": 6500 }, { "epoch": 0.6201476992993751, "grad_norm": 0.058868408203125, "learning_rate": 1.2402953985987504e-05, "loss": 0.1544, "step": 6550 }, { "epoch": 0.6248816512024238, "grad_norm": 0.05592872202396393, "learning_rate": 1.2497633024048476e-05, "loss": 0.154, "step": 6600 }, { "epoch": 0.6296156031054725, "grad_norm": 0.0631270557641983, "learning_rate": 1.2592312062109449e-05, "loss": 0.1538, "step": 6650 }, { "epoch": 0.6343495550085211, "grad_norm": 0.06039252504706383, "learning_rate": 1.2686991100170422e-05, "loss": 0.1528, "step": 6700 }, { "epoch": 0.6390835069115698, "grad_norm": 0.07145422697067261, "learning_rate": 1.2781670138231397e-05, "loss": 0.153, "step": 6750 }, { "epoch": 0.6438174588146185, "grad_norm": 0.06611166894435883, "learning_rate": 1.2876349176292369e-05, "loss": 0.152, "step": 6800 }, { "epoch": 0.6485514107176671, "grad_norm": 0.057775288820266724, "learning_rate": 1.2971028214353342e-05, "loss": 0.1521, "step": 6850 }, { "epoch": 0.6532853626207158, "grad_norm": 0.06968388706445694, "learning_rate": 1.3065707252414316e-05, "loss": 0.1516, "step": 6900 }, { "epoch": 0.6580193145237644, "grad_norm": 0.10354949533939362, "learning_rate": 1.316038629047529e-05, "loss": 0.1514, "step": 6950 }, { "epoch": 0.6627532664268131, "grad_norm": 0.062076933681964874, "learning_rate": 1.3255065328536262e-05, "loss": 0.1517, "step": 7000 }, { "epoch": 0.6674872183298618, "grad_norm": 0.055522799491882324, "learning_rate": 1.3349744366597236e-05, "loss": 0.1513, "step": 7050 }, { "epoch": 0.6722211702329104, "grad_norm": 0.07795535027980804, "learning_rate": 1.344442340465821e-05, "loss": 0.1508, "step": 7100 }, { "epoch": 0.6769551221359591, "grad_norm": 0.05746806040406227, "learning_rate": 1.353910244271918e-05, "loss": 0.1505, "step": 7150 }, { "epoch": 0.6816890740390078, "grad_norm": 0.11717664450407028, "learning_rate": 1.3633781480780156e-05, "loss": 0.1504, "step": 7200 }, { "epoch": 0.6864230259420564, "grad_norm": 0.05932765454053879, "learning_rate": 1.372846051884113e-05, "loss": 0.1494, "step": 7250 }, { "epoch": 0.6911569778451051, "grad_norm": 0.06298018246889114, "learning_rate": 1.3823139556902104e-05, "loss": 0.1499, "step": 7300 }, { "epoch": 0.6958909297481538, "grad_norm": 0.05829307809472084, "learning_rate": 1.3917818594963076e-05, "loss": 0.1493, "step": 7350 }, { "epoch": 0.7006248816512024, "grad_norm": 0.056619856506586075, "learning_rate": 1.401249763302405e-05, "loss": 0.1494, "step": 7400 }, { "epoch": 0.7053588335542511, "grad_norm": 0.05448755621910095, "learning_rate": 1.4107176671085023e-05, "loss": 0.1494, "step": 7450 }, { "epoch": 0.7100927854572997, "grad_norm": 0.1195540651679039, "learning_rate": 1.4201855709145994e-05, "loss": 0.1488, "step": 7500 }, { "epoch": 0.7148267373603484, "grad_norm": 0.05815919488668442, "learning_rate": 1.429653474720697e-05, "loss": 0.1488, "step": 7550 }, { "epoch": 0.7195606892633971, "grad_norm": 0.06789227575063705, "learning_rate": 1.4391213785267943e-05, "loss": 0.1493, "step": 7600 }, { "epoch": 0.7242946411664457, "grad_norm": 0.06754465401172638, "learning_rate": 1.4485892823328914e-05, "loss": 0.1487, "step": 7650 }, { "epoch": 0.7290285930694944, "grad_norm": 0.0652785524725914, "learning_rate": 1.4580571861389888e-05, "loss": 0.1478, "step": 7700 }, { "epoch": 0.7337625449725431, "grad_norm": 0.06016656383872032, "learning_rate": 1.4675250899450863e-05, "loss": 0.1481, "step": 7750 }, { "epoch": 0.7384964968755917, "grad_norm": 0.05482964590191841, "learning_rate": 1.4769929937511836e-05, "loss": 0.1474, "step": 7800 }, { "epoch": 0.7432304487786404, "grad_norm": 0.05478113144636154, "learning_rate": 1.4864608975572808e-05, "loss": 0.1473, "step": 7850 }, { "epoch": 0.7479644006816891, "grad_norm": 0.05432881414890289, "learning_rate": 1.4959288013633783e-05, "loss": 0.147, "step": 7900 }, { "epoch": 0.7526983525847377, "grad_norm": 0.06657357513904572, "learning_rate": 1.5053967051694756e-05, "loss": 0.1471, "step": 7950 }, { "epoch": 0.7574323044877864, "grad_norm": 0.091338150203228, "learning_rate": 1.5148646089755728e-05, "loss": 0.1468, "step": 8000 }, { "epoch": 0.762166256390835, "grad_norm": 0.06834250688552856, "learning_rate": 1.5243325127816701e-05, "loss": 0.1461, "step": 8050 }, { "epoch": 0.7669002082938837, "grad_norm": 0.06338923424482346, "learning_rate": 1.5338004165877676e-05, "loss": 0.1466, "step": 8100 }, { "epoch": 0.7716341601969324, "grad_norm": 0.0575171522796154, "learning_rate": 1.543268320393865e-05, "loss": 0.1463, "step": 8150 }, { "epoch": 0.776368112099981, "grad_norm": 0.07724504172801971, "learning_rate": 1.5527362241999623e-05, "loss": 0.1455, "step": 8200 }, { "epoch": 0.7811020640030297, "grad_norm": 0.054646074771881104, "learning_rate": 1.5622041280060595e-05, "loss": 0.1456, "step": 8250 }, { "epoch": 0.7858360159060784, "grad_norm": 0.05517568811774254, "learning_rate": 1.571672031812157e-05, "loss": 0.1456, "step": 8300 }, { "epoch": 0.790569967809127, "grad_norm": 0.0602082759141922, "learning_rate": 1.581139935618254e-05, "loss": 0.145, "step": 8350 }, { "epoch": 0.7953039197121757, "grad_norm": 0.058158617466688156, "learning_rate": 1.5906078394243516e-05, "loss": 0.1448, "step": 8400 }, { "epoch": 0.8000378716152244, "grad_norm": 0.06571952253580093, "learning_rate": 1.6000757432304488e-05, "loss": 0.1449, "step": 8450 }, { "epoch": 0.804771823518273, "grad_norm": 0.0992550179362297, "learning_rate": 1.6095436470365463e-05, "loss": 0.1447, "step": 8500 }, { "epoch": 0.8095057754213217, "grad_norm": 0.07445827126502991, "learning_rate": 1.6190115508426435e-05, "loss": 0.1444, "step": 8550 }, { "epoch": 0.8142397273243703, "grad_norm": 0.05503585562109947, "learning_rate": 1.628479454648741e-05, "loss": 0.1439, "step": 8600 }, { "epoch": 0.818973679227419, "grad_norm": 0.05457386374473572, "learning_rate": 1.637947358454838e-05, "loss": 0.1446, "step": 8650 }, { "epoch": 0.8237076311304677, "grad_norm": 0.05277993902564049, "learning_rate": 1.6474152622609353e-05, "loss": 0.1443, "step": 8700 }, { "epoch": 0.8284415830335163, "grad_norm": 0.05628884583711624, "learning_rate": 1.6568831660670328e-05, "loss": 0.1441, "step": 8750 }, { "epoch": 0.833175534936565, "grad_norm": 0.05384442210197449, "learning_rate": 1.6663510698731303e-05, "loss": 0.1431, "step": 8800 }, { "epoch": 0.8379094868396137, "grad_norm": 0.06201697885990143, "learning_rate": 1.6758189736792275e-05, "loss": 0.144, "step": 8850 }, { "epoch": 0.8426434387426623, "grad_norm": 0.057634495198726654, "learning_rate": 1.6852868774853246e-05, "loss": 0.1431, "step": 8900 }, { "epoch": 0.847377390645711, "grad_norm": 0.06083769351243973, "learning_rate": 1.694754781291422e-05, "loss": 0.1436, "step": 8950 }, { "epoch": 0.8521113425487598, "grad_norm": 0.05820117145776749, "learning_rate": 1.7042226850975197e-05, "loss": 0.1434, "step": 9000 }, { "epoch": 0.8568452944518083, "grad_norm": 0.0648314356803894, "learning_rate": 1.7136905889036168e-05, "loss": 0.143, "step": 9050 }, { "epoch": 0.861579246354857, "grad_norm": 0.05163716897368431, "learning_rate": 1.723158492709714e-05, "loss": 0.1427, "step": 9100 }, { "epoch": 0.8663131982579056, "grad_norm": 0.053555574268102646, "learning_rate": 1.7326263965158115e-05, "loss": 0.142, "step": 9150 }, { "epoch": 0.8710471501609544, "grad_norm": 0.057991430163383484, "learning_rate": 1.7420943003219087e-05, "loss": 0.1428, "step": 9200 }, { "epoch": 0.8757811020640031, "grad_norm": 0.05453824996948242, "learning_rate": 1.751562204128006e-05, "loss": 0.1417, "step": 9250 }, { "epoch": 0.8805150539670517, "grad_norm": 0.05690901353955269, "learning_rate": 1.7610301079341037e-05, "loss": 0.1426, "step": 9300 }, { "epoch": 0.8852490058701004, "grad_norm": 0.0561683252453804, "learning_rate": 1.7704980117402008e-05, "loss": 0.142, "step": 9350 }, { "epoch": 0.8899829577731491, "grad_norm": 0.06481252610683441, "learning_rate": 1.779965915546298e-05, "loss": 0.1415, "step": 9400 }, { "epoch": 0.8947169096761977, "grad_norm": 0.06087847054004669, "learning_rate": 1.7894338193523955e-05, "loss": 0.1416, "step": 9450 }, { "epoch": 0.8994508615792464, "grad_norm": 0.05514044314622879, "learning_rate": 1.798901723158493e-05, "loss": 0.141, "step": 9500 }, { "epoch": 0.9041848134822951, "grad_norm": 0.049556367099285126, "learning_rate": 1.80836962696459e-05, "loss": 0.1407, "step": 9550 }, { "epoch": 0.9089187653853437, "grad_norm": 0.05676352232694626, "learning_rate": 1.8178375307706873e-05, "loss": 0.1409, "step": 9600 }, { "epoch": 0.9136527172883924, "grad_norm": 0.05409307777881622, "learning_rate": 1.827305434576785e-05, "loss": 0.1414, "step": 9650 }, { "epoch": 0.918386669191441, "grad_norm": 0.05368689075112343, "learning_rate": 1.8367733383828823e-05, "loss": 0.1406, "step": 9700 }, { "epoch": 0.9231206210944897, "grad_norm": 0.053936928510665894, "learning_rate": 1.8462412421889795e-05, "loss": 0.1398, "step": 9750 }, { "epoch": 0.9278545729975384, "grad_norm": 0.064021036028862, "learning_rate": 1.8557091459950767e-05, "loss": 0.1398, "step": 9800 }, { "epoch": 0.932588524900587, "grad_norm": 0.07700697332620621, "learning_rate": 1.8651770498011742e-05, "loss": 0.1399, "step": 9850 }, { "epoch": 0.9373224768036357, "grad_norm": 0.06054142117500305, "learning_rate": 1.8746449536072713e-05, "loss": 0.14, "step": 9900 }, { "epoch": 0.9420564287066844, "grad_norm": 0.05530796945095062, "learning_rate": 1.884112857413369e-05, "loss": 0.1393, "step": 9950 }, { "epoch": 0.946790380609733, "grad_norm": 0.057888370007276535, "learning_rate": 1.893580761219466e-05, "loss": 0.1393, "step": 10000 }, { "epoch": 0.946790380609733, "eval_avg_Novelty": 0.9600092811070385, "eval_avg_Uniqueness": 1.0, "eval_avg_Validity": 0.69914, "eval_avg_Validity * Uniqueness": 0.69914, "eval_avg_shape_similarity": 0.6238106321726481, "eval_avg_tanimoto_similarity": 0.10942497604922395, "eval_loss": 0.13578249514102936, "eval_max_shape_similarity": 0.7602961853582715, "eval_max_tanimoto_similarity": 0.1889109645399265, "eval_runtime": 895.0507, "eval_samples_per_second": 1.117, "eval_steps_per_second": 0.14, "step": 10000 }, { "epoch": 0.9515243325127817, "grad_norm": 0.06103764846920967, "learning_rate": 1.9030486650255635e-05, "loss": 0.1396, "step": 10050 }, { "epoch": 0.9562582844158304, "grad_norm": 0.04915260151028633, "learning_rate": 1.9125165688316607e-05, "loss": 0.139, "step": 10100 }, { "epoch": 0.960992236318879, "grad_norm": 0.055257394909858704, "learning_rate": 1.9219844726377582e-05, "loss": 0.1392, "step": 10150 }, { "epoch": 0.9657261882219277, "grad_norm": 0.06562332063913345, "learning_rate": 1.9314523764438554e-05, "loss": 0.139, "step": 10200 }, { "epoch": 0.9704601401249763, "grad_norm": 0.05615141615271568, "learning_rate": 1.9409202802499525e-05, "loss": 0.1391, "step": 10250 }, { "epoch": 0.975194092028025, "grad_norm": 0.04714735224843025, "learning_rate": 1.95038818405605e-05, "loss": 0.1387, "step": 10300 }, { "epoch": 0.9799280439310737, "grad_norm": 0.05517672002315521, "learning_rate": 1.9598560878621475e-05, "loss": 0.1384, "step": 10350 }, { "epoch": 0.9846619958341223, "grad_norm": 0.06929991394281387, "learning_rate": 1.969323991668245e-05, "loss": 0.139, "step": 10400 }, { "epoch": 0.989395947737171, "grad_norm": 0.06121485307812691, "learning_rate": 1.978791895474342e-05, "loss": 0.1382, "step": 10450 }, { "epoch": 0.9941298996402197, "grad_norm": 0.04845181480050087, "learning_rate": 1.9882597992804394e-05, "loss": 0.1381, "step": 10500 }, { "epoch": 0.9988638515432683, "grad_norm": 0.05674302205443382, "learning_rate": 1.997727703086537e-05, "loss": 0.1382, "step": 10550 }, { "epoch": 1.0035978034463169, "grad_norm": 0.054601386189460754, "learning_rate": 2.007195606892634e-05, "loss": 0.1378, "step": 10600 }, { "epoch": 1.0083317553493656, "grad_norm": 0.05563575029373169, "learning_rate": 2.0166635106987315e-05, "loss": 0.1372, "step": 10650 }, { "epoch": 1.0130657072524143, "grad_norm": 0.05061383917927742, "learning_rate": 2.0261314145048287e-05, "loss": 0.1375, "step": 10700 }, { "epoch": 1.017799659155463, "grad_norm": 0.0579361729323864, "learning_rate": 2.035599318310926e-05, "loss": 0.1373, "step": 10750 }, { "epoch": 1.0225336110585117, "grad_norm": 0.04809357225894928, "learning_rate": 2.0450672221170234e-05, "loss": 0.1369, "step": 10800 }, { "epoch": 1.0272675629615604, "grad_norm": 0.0502433143556118, "learning_rate": 2.054535125923121e-05, "loss": 0.1373, "step": 10850 }, { "epoch": 1.032001514864609, "grad_norm": 0.05406728386878967, "learning_rate": 2.064003029729218e-05, "loss": 0.1368, "step": 10900 }, { "epoch": 1.0367354667676576, "grad_norm": 0.06332237273454666, "learning_rate": 2.0734709335353152e-05, "loss": 0.1369, "step": 10950 }, { "epoch": 1.0414694186707063, "grad_norm": 0.056880537420511246, "learning_rate": 2.0829388373414127e-05, "loss": 0.1367, "step": 11000 }, { "epoch": 1.046203370573755, "grad_norm": 0.05363193526864052, "learning_rate": 2.0924067411475102e-05, "loss": 0.1368, "step": 11050 }, { "epoch": 1.0509373224768037, "grad_norm": 0.05536598712205887, "learning_rate": 2.1018746449536074e-05, "loss": 0.1366, "step": 11100 }, { "epoch": 1.0556712743798522, "grad_norm": 0.05640701204538345, "learning_rate": 2.1113425487597046e-05, "loss": 0.1364, "step": 11150 }, { "epoch": 1.060405226282901, "grad_norm": 0.06256958097219467, "learning_rate": 2.120810452565802e-05, "loss": 0.1358, "step": 11200 }, { "epoch": 1.0651391781859496, "grad_norm": 0.05080375447869301, "learning_rate": 2.1302783563718996e-05, "loss": 0.1363, "step": 11250 }, { "epoch": 1.0698731300889983, "grad_norm": 0.08948003500699997, "learning_rate": 2.1397462601779967e-05, "loss": 0.1353, "step": 11300 }, { "epoch": 1.074607081992047, "grad_norm": 0.06912124902009964, "learning_rate": 2.149214163984094e-05, "loss": 0.1357, "step": 11350 }, { "epoch": 1.0793410338950957, "grad_norm": 0.0953579992055893, "learning_rate": 2.1586820677901914e-05, "loss": 0.1352, "step": 11400 }, { "epoch": 1.0840749857981442, "grad_norm": 0.047627512365579605, "learning_rate": 2.1681499715962886e-05, "loss": 0.1357, "step": 11450 }, { "epoch": 1.088808937701193, "grad_norm": 0.05793510004878044, "learning_rate": 2.177617875402386e-05, "loss": 0.1354, "step": 11500 }, { "epoch": 1.0935428896042416, "grad_norm": 0.05713687837123871, "learning_rate": 2.1870857792084832e-05, "loss": 0.1353, "step": 11550 }, { "epoch": 1.0982768415072903, "grad_norm": 0.07003027200698853, "learning_rate": 2.1965536830145807e-05, "loss": 0.1352, "step": 11600 }, { "epoch": 1.103010793410339, "grad_norm": 0.053655192255973816, "learning_rate": 2.206021586820678e-05, "loss": 0.135, "step": 11650 }, { "epoch": 1.1077447453133875, "grad_norm": 0.05156354606151581, "learning_rate": 2.2154894906267754e-05, "loss": 0.1351, "step": 11700 }, { "epoch": 1.1124786972164362, "grad_norm": 0.055427540093660355, "learning_rate": 2.224957394432873e-05, "loss": 0.1346, "step": 11750 }, { "epoch": 1.117212649119485, "grad_norm": 0.052403125911951065, "learning_rate": 2.2344252982389697e-05, "loss": 0.1345, "step": 11800 }, { "epoch": 1.1219466010225336, "grad_norm": 0.06995559483766556, "learning_rate": 2.2438932020450672e-05, "loss": 0.1352, "step": 11850 }, { "epoch": 1.1266805529255823, "grad_norm": 0.060691073536872864, "learning_rate": 2.2533611058511648e-05, "loss": 0.1344, "step": 11900 }, { "epoch": 1.1314145048286308, "grad_norm": 0.05498282238841057, "learning_rate": 2.262829009657262e-05, "loss": 0.1344, "step": 11950 }, { "epoch": 1.1361484567316795, "grad_norm": 0.05106904357671738, "learning_rate": 2.2722969134633594e-05, "loss": 0.1341, "step": 12000 }, { "epoch": 1.1408824086347282, "grad_norm": 0.049532078206539154, "learning_rate": 2.2817648172694566e-05, "loss": 0.1338, "step": 12050 }, { "epoch": 1.145616360537777, "grad_norm": 0.05661547929048538, "learning_rate": 2.291232721075554e-05, "loss": 0.1342, "step": 12100 }, { "epoch": 1.1503503124408256, "grad_norm": 0.06041562557220459, "learning_rate": 2.3007006248816513e-05, "loss": 0.1339, "step": 12150 }, { "epoch": 1.1550842643438743, "grad_norm": 0.08396311104297638, "learning_rate": 2.3101685286877488e-05, "loss": 0.1334, "step": 12200 }, { "epoch": 1.159818216246923, "grad_norm": 0.05889653414487839, "learning_rate": 2.319636432493846e-05, "loss": 0.1336, "step": 12250 }, { "epoch": 1.1645521681499715, "grad_norm": 0.06028803437948227, "learning_rate": 2.329104336299943e-05, "loss": 0.1337, "step": 12300 }, { "epoch": 1.1692861200530202, "grad_norm": 0.07986436039209366, "learning_rate": 2.3385722401060406e-05, "loss": 0.1339, "step": 12350 }, { "epoch": 1.174020071956069, "grad_norm": 0.05195000022649765, "learning_rate": 2.348040143912138e-05, "loss": 0.1332, "step": 12400 }, { "epoch": 1.1787540238591177, "grad_norm": 0.05618159845471382, "learning_rate": 2.3575080477182353e-05, "loss": 0.1325, "step": 12450 }, { "epoch": 1.1834879757621661, "grad_norm": 0.05175166204571724, "learning_rate": 2.3669759515243324e-05, "loss": 0.1328, "step": 12500 }, { "epoch": 1.1882219276652148, "grad_norm": 0.05564839392900467, "learning_rate": 2.37644385533043e-05, "loss": 0.1331, "step": 12550 }, { "epoch": 1.1929558795682635, "grad_norm": 0.05505931377410889, "learning_rate": 2.3859117591365274e-05, "loss": 0.1326, "step": 12600 }, { "epoch": 1.1976898314713122, "grad_norm": 0.05079856514930725, "learning_rate": 2.3953796629426246e-05, "loss": 0.1324, "step": 12650 }, { "epoch": 1.202423783374361, "grad_norm": 0.05820291489362717, "learning_rate": 2.4048475667487218e-05, "loss": 0.1321, "step": 12700 }, { "epoch": 1.2071577352774097, "grad_norm": 0.05375600606203079, "learning_rate": 2.4143154705548193e-05, "loss": 0.1325, "step": 12750 }, { "epoch": 1.2118916871804584, "grad_norm": 0.05671127513051033, "learning_rate": 2.4237833743609168e-05, "loss": 0.1319, "step": 12800 }, { "epoch": 1.2166256390835068, "grad_norm": 0.06243103742599487, "learning_rate": 2.433251278167014e-05, "loss": 0.1317, "step": 12850 }, { "epoch": 1.2213595909865556, "grad_norm": 0.05409538000822067, "learning_rate": 2.442719181973111e-05, "loss": 0.1317, "step": 12900 }, { "epoch": 1.2260935428896043, "grad_norm": 0.06336722522974014, "learning_rate": 2.4521870857792086e-05, "loss": 0.1316, "step": 12950 }, { "epoch": 1.230827494792653, "grad_norm": 0.048571787774562836, "learning_rate": 2.4616549895853058e-05, "loss": 0.1312, "step": 13000 }, { "epoch": 1.2355614466957014, "grad_norm": 0.05570395663380623, "learning_rate": 2.4711228933914033e-05, "loss": 0.1317, "step": 13050 }, { "epoch": 1.2402953985987502, "grad_norm": 0.056182414293289185, "learning_rate": 2.4805907971975008e-05, "loss": 0.1312, "step": 13100 }, { "epoch": 1.2450293505017989, "grad_norm": 0.053205180913209915, "learning_rate": 2.490058701003598e-05, "loss": 0.1312, "step": 13150 }, { "epoch": 1.2497633024048476, "grad_norm": 0.05731302499771118, "learning_rate": 2.499526604809695e-05, "loss": 0.1309, "step": 13200 }, { "epoch": 1.2544972543078963, "grad_norm": 0.08190026134252548, "learning_rate": 2.5089945086157923e-05, "loss": 0.1308, "step": 13250 }, { "epoch": 1.259231206210945, "grad_norm": 0.05311269313097, "learning_rate": 2.5184624124218898e-05, "loss": 0.1304, "step": 13300 }, { "epoch": 1.2639651581139937, "grad_norm": 0.057194869965314865, "learning_rate": 2.5279303162279873e-05, "loss": 0.1304, "step": 13350 }, { "epoch": 1.2686991100170422, "grad_norm": 0.05098837986588478, "learning_rate": 2.5373982200340845e-05, "loss": 0.1302, "step": 13400 }, { "epoch": 1.2734330619200909, "grad_norm": 0.05161602795124054, "learning_rate": 2.546866123840182e-05, "loss": 0.1307, "step": 13450 }, { "epoch": 1.2781670138231396, "grad_norm": 0.04578990116715431, "learning_rate": 2.5563340276462795e-05, "loss": 0.1305, "step": 13500 }, { "epoch": 1.2829009657261883, "grad_norm": 0.05223530903458595, "learning_rate": 2.5658019314523766e-05, "loss": 0.131, "step": 13550 }, { "epoch": 1.2876349176292368, "grad_norm": 0.051115840673446655, "learning_rate": 2.5752698352584738e-05, "loss": 0.1307, "step": 13600 }, { "epoch": 1.2923688695322855, "grad_norm": 0.06183697283267975, "learning_rate": 2.584737739064571e-05, "loss": 0.1301, "step": 13650 }, { "epoch": 1.2971028214353342, "grad_norm": 0.05179521068930626, "learning_rate": 2.5942056428706685e-05, "loss": 0.13, "step": 13700 }, { "epoch": 1.3018367733383829, "grad_norm": 0.049568984657526016, "learning_rate": 2.603673546676766e-05, "loss": 0.1296, "step": 13750 }, { "epoch": 1.3065707252414316, "grad_norm": 0.0997428148984909, "learning_rate": 2.613141450482863e-05, "loss": 0.1294, "step": 13800 }, { "epoch": 1.3113046771444803, "grad_norm": 0.05471062660217285, "learning_rate": 2.6226093542889607e-05, "loss": 0.1293, "step": 13850 }, { "epoch": 1.316038629047529, "grad_norm": 0.054705213755369186, "learning_rate": 2.632077258095058e-05, "loss": 0.1302, "step": 13900 }, { "epoch": 1.3207725809505775, "grad_norm": 0.05782298371195793, "learning_rate": 2.641545161901155e-05, "loss": 0.1294, "step": 13950 }, { "epoch": 1.3255065328536262, "grad_norm": 0.053828395903110504, "learning_rate": 2.6510130657072525e-05, "loss": 0.129, "step": 14000 }, { "epoch": 1.330240484756675, "grad_norm": 0.051527172327041626, "learning_rate": 2.6604809695133497e-05, "loss": 0.129, "step": 14050 }, { "epoch": 1.3349744366597236, "grad_norm": 0.05070549622178078, "learning_rate": 2.669948873319447e-05, "loss": 0.1294, "step": 14100 }, { "epoch": 1.339708388562772, "grad_norm": 0.04829391464591026, "learning_rate": 2.6794167771255447e-05, "loss": 0.1289, "step": 14150 }, { "epoch": 1.3444423404658208, "grad_norm": 0.05091181397438049, "learning_rate": 2.688884680931642e-05, "loss": 0.1281, "step": 14200 }, { "epoch": 1.3491762923688695, "grad_norm": 0.06040792912244797, "learning_rate": 2.6983525847377393e-05, "loss": 0.1289, "step": 14250 }, { "epoch": 1.3539102442719182, "grad_norm": 0.05487070605158806, "learning_rate": 2.707820488543836e-05, "loss": 0.1291, "step": 14300 }, { "epoch": 1.358644196174967, "grad_norm": 0.049966201186180115, "learning_rate": 2.7172883923499337e-05, "loss": 0.1288, "step": 14350 }, { "epoch": 1.3633781480780156, "grad_norm": 0.05142618343234062, "learning_rate": 2.7267562961560312e-05, "loss": 0.1281, "step": 14400 }, { "epoch": 1.3681120999810643, "grad_norm": 0.04927551746368408, "learning_rate": 2.7362241999621287e-05, "loss": 0.1281, "step": 14450 }, { "epoch": 1.3728460518841128, "grad_norm": 0.05060311779379845, "learning_rate": 2.745692103768226e-05, "loss": 0.128, "step": 14500 }, { "epoch": 1.3775800037871615, "grad_norm": 0.054004766047000885, "learning_rate": 2.7551600075743233e-05, "loss": 0.1274, "step": 14550 }, { "epoch": 1.3823139556902102, "grad_norm": 0.045469991862773895, "learning_rate": 2.764627911380421e-05, "loss": 0.128, "step": 14600 }, { "epoch": 1.387047907593259, "grad_norm": 0.06390394270420074, "learning_rate": 2.7740958151865177e-05, "loss": 0.1284, "step": 14650 }, { "epoch": 1.3917818594963074, "grad_norm": 0.06197851151227951, "learning_rate": 2.7835637189926152e-05, "loss": 0.1278, "step": 14700 }, { "epoch": 1.396515811399356, "grad_norm": 0.050270069390535355, "learning_rate": 2.7930316227987123e-05, "loss": 0.1276, "step": 14750 }, { "epoch": 1.4012497633024048, "grad_norm": 0.05122991278767586, "learning_rate": 2.80249952660481e-05, "loss": 0.1273, "step": 14800 }, { "epoch": 1.4059837152054535, "grad_norm": 0.05238154157996178, "learning_rate": 2.8119674304109074e-05, "loss": 0.1277, "step": 14850 }, { "epoch": 1.4107176671085022, "grad_norm": 0.052995651960372925, "learning_rate": 2.8214353342170045e-05, "loss": 0.1273, "step": 14900 }, { "epoch": 1.415451619011551, "grad_norm": 0.04598776623606682, "learning_rate": 2.830903238023102e-05, "loss": 0.127, "step": 14950 }, { "epoch": 1.4201855709145996, "grad_norm": 0.049816399812698364, "learning_rate": 2.840371141829199e-05, "loss": 0.1275, "step": 15000 }, { "epoch": 1.4201855709145996, "eval_avg_Novelty": 0.9506131795111681, "eval_avg_Uniqueness": 0.9999554675903018, "eval_avg_Validity": 0.86478, "eval_avg_Validity * Uniqueness": 0.8647400000000001, "eval_avg_shape_similarity": 0.634409916839418, "eval_avg_tanimoto_similarity": 0.11132168643393527, "eval_loss": 0.1235094889998436, "eval_max_shape_similarity": 0.7710921543953709, "eval_max_tanimoto_similarity": 0.1984429143671226, "eval_runtime": 830.1306, "eval_samples_per_second": 1.205, "eval_steps_per_second": 0.151, "step": 15000 }, { "epoch": 1.424919522817648, "grad_norm": 0.04882605001330376, "learning_rate": 2.8498390456352964e-05, "loss": 0.1269, "step": 15050 }, { "epoch": 1.4296534747206968, "grad_norm": 0.04535764455795288, "learning_rate": 2.859306949441394e-05, "loss": 0.1269, "step": 15100 }, { "epoch": 1.4343874266237455, "grad_norm": 0.053644273430109024, "learning_rate": 2.868774853247491e-05, "loss": 0.1271, "step": 15150 }, { "epoch": 1.4391213785267942, "grad_norm": 0.04959902539849281, "learning_rate": 2.8782427570535885e-05, "loss": 0.1265, "step": 15200 }, { "epoch": 1.4438553304298427, "grad_norm": 0.058391403406858444, "learning_rate": 2.887710660859686e-05, "loss": 0.1261, "step": 15250 }, { "epoch": 1.4485892823328914, "grad_norm": 0.05189090594649315, "learning_rate": 2.897178564665783e-05, "loss": 0.1264, "step": 15300 }, { "epoch": 1.4533232342359401, "grad_norm": 0.04748515784740448, "learning_rate": 2.9066464684718804e-05, "loss": 0.1261, "step": 15350 }, { "epoch": 1.4580571861389888, "grad_norm": 0.05349484086036682, "learning_rate": 2.9161143722779775e-05, "loss": 0.1258, "step": 15400 }, { "epoch": 1.4627911380420375, "grad_norm": 0.06689229607582092, "learning_rate": 2.925582276084075e-05, "loss": 0.1263, "step": 15450 }, { "epoch": 1.4675250899450862, "grad_norm": 0.04973919317126274, "learning_rate": 2.9350501798901725e-05, "loss": 0.126, "step": 15500 }, { "epoch": 1.472259041848135, "grad_norm": 0.05393790453672409, "learning_rate": 2.94451808369627e-05, "loss": 0.126, "step": 15550 }, { "epoch": 1.4769929937511834, "grad_norm": 0.04596545919775963, "learning_rate": 2.9539859875023672e-05, "loss": 0.1262, "step": 15600 }, { "epoch": 1.4817269456542321, "grad_norm": 0.046583399176597595, "learning_rate": 2.963453891308464e-05, "loss": 0.126, "step": 15650 }, { "epoch": 1.4864608975572808, "grad_norm": 0.052452608942985535, "learning_rate": 2.9729217951145615e-05, "loss": 0.1256, "step": 15700 }, { "epoch": 1.4911948494603295, "grad_norm": 0.04720005765557289, "learning_rate": 2.982389698920659e-05, "loss": 0.126, "step": 15750 }, { "epoch": 1.495928801363378, "grad_norm": 0.04636655002832413, "learning_rate": 2.9918576027267566e-05, "loss": 0.1254, "step": 15800 }, { "epoch": 1.5006627532664267, "grad_norm": 0.046801161020994186, "learning_rate": 3.0013255065328537e-05, "loss": 0.1253, "step": 15850 }, { "epoch": 1.5053967051694754, "grad_norm": 0.048568062484264374, "learning_rate": 3.0107934103389512e-05, "loss": 0.1258, "step": 15900 }, { "epoch": 1.5101306570725241, "grad_norm": 0.0490616112947464, "learning_rate": 3.0202613141450487e-05, "loss": 0.1254, "step": 15950 }, { "epoch": 1.5148646089755728, "grad_norm": 0.05373070016503334, "learning_rate": 3.0297292179511456e-05, "loss": 0.1249, "step": 16000 }, { "epoch": 1.5195985608786216, "grad_norm": 0.0606834702193737, "learning_rate": 3.039197121757243e-05, "loss": 0.1246, "step": 16050 }, { "epoch": 1.5243325127816703, "grad_norm": 0.053851108998060226, "learning_rate": 3.0486650255633402e-05, "loss": 0.1241, "step": 16100 }, { "epoch": 1.529066464684719, "grad_norm": 0.045315198600292206, "learning_rate": 3.058132929369438e-05, "loss": 0.1244, "step": 16150 }, { "epoch": 1.5338004165877674, "grad_norm": 0.05141354724764824, "learning_rate": 3.067600833175535e-05, "loss": 0.1245, "step": 16200 }, { "epoch": 1.5385343684908162, "grad_norm": 0.05203891545534134, "learning_rate": 3.0770687369816324e-05, "loss": 0.1248, "step": 16250 }, { "epoch": 1.5432683203938646, "grad_norm": 0.05317269638180733, "learning_rate": 3.08653664078773e-05, "loss": 0.1242, "step": 16300 }, { "epoch": 1.5480022722969133, "grad_norm": 0.04712493717670441, "learning_rate": 3.096004544593827e-05, "loss": 0.1245, "step": 16350 }, { "epoch": 1.552736224199962, "grad_norm": 0.047612328082323074, "learning_rate": 3.1054724483999246e-05, "loss": 0.1239, "step": 16400 }, { "epoch": 1.5574701761030108, "grad_norm": 0.05502216890454292, "learning_rate": 3.114940352206022e-05, "loss": 0.1241, "step": 16450 }, { "epoch": 1.5622041280060595, "grad_norm": 0.04811982810497284, "learning_rate": 3.124408256012119e-05, "loss": 0.1243, "step": 16500 }, { "epoch": 1.5669380799091082, "grad_norm": 0.051300834864377975, "learning_rate": 3.133876159818217e-05, "loss": 0.1238, "step": 16550 }, { "epoch": 1.5716720318121569, "grad_norm": 0.058076292276382446, "learning_rate": 3.143344063624314e-05, "loss": 0.1238, "step": 16600 }, { "epoch": 1.5764059837152056, "grad_norm": 0.05469520762562752, "learning_rate": 3.152811967430411e-05, "loss": 0.124, "step": 16650 }, { "epoch": 1.5811399356182543, "grad_norm": 0.05066477134823799, "learning_rate": 3.162279871236508e-05, "loss": 0.1236, "step": 16700 }, { "epoch": 1.5858738875213028, "grad_norm": 0.053073979914188385, "learning_rate": 3.1717477750426054e-05, "loss": 0.1237, "step": 16750 }, { "epoch": 1.5906078394243515, "grad_norm": 0.049632612615823746, "learning_rate": 3.181215678848703e-05, "loss": 0.1229, "step": 16800 }, { "epoch": 1.5953417913274, "grad_norm": 0.0458129420876503, "learning_rate": 3.1906835826548004e-05, "loss": 0.1236, "step": 16850 }, { "epoch": 1.6000757432304487, "grad_norm": 0.046654753386974335, "learning_rate": 3.2001514864608976e-05, "loss": 0.1231, "step": 16900 }, { "epoch": 1.6048096951334974, "grad_norm": 0.04790202155709267, "learning_rate": 3.2096193902669954e-05, "loss": 0.1237, "step": 16950 }, { "epoch": 1.609543647036546, "grad_norm": 0.050299935042858124, "learning_rate": 3.2190872940730926e-05, "loss": 0.1233, "step": 17000 }, { "epoch": 1.6142775989395948, "grad_norm": 0.05498504638671875, "learning_rate": 3.22855519787919e-05, "loss": 0.1228, "step": 17050 }, { "epoch": 1.6190115508426435, "grad_norm": 0.050565604120492935, "learning_rate": 3.238023101685287e-05, "loss": 0.1228, "step": 17100 }, { "epoch": 1.6237455027456922, "grad_norm": 0.050255484879016876, "learning_rate": 3.247491005491384e-05, "loss": 0.1229, "step": 17150 }, { "epoch": 1.6284794546487409, "grad_norm": 0.05967894196510315, "learning_rate": 3.256958909297482e-05, "loss": 0.1229, "step": 17200 }, { "epoch": 1.6332134065517896, "grad_norm": 0.05109519511461258, "learning_rate": 3.266426813103579e-05, "loss": 0.1224, "step": 17250 }, { "epoch": 1.637947358454838, "grad_norm": 0.046776946634054184, "learning_rate": 3.275894716909676e-05, "loss": 0.1229, "step": 17300 }, { "epoch": 1.6426813103578868, "grad_norm": 0.04557688161730766, "learning_rate": 3.285362620715774e-05, "loss": 0.1228, "step": 17350 }, { "epoch": 1.6474152622609353, "grad_norm": 0.049361322075128555, "learning_rate": 3.2948305245218706e-05, "loss": 0.1224, "step": 17400 }, { "epoch": 1.652149214163984, "grad_norm": 0.04972709342837334, "learning_rate": 3.3042984283279684e-05, "loss": 0.1228, "step": 17450 }, { "epoch": 1.6568831660670327, "grad_norm": 0.051052965223789215, "learning_rate": 3.3137663321340656e-05, "loss": 0.1221, "step": 17500 }, { "epoch": 1.6616171179700814, "grad_norm": 0.05612845718860626, "learning_rate": 3.323234235940163e-05, "loss": 0.1217, "step": 17550 }, { "epoch": 1.66635106987313, "grad_norm": 0.049983102828264236, "learning_rate": 3.3327021397462606e-05, "loss": 0.1221, "step": 17600 }, { "epoch": 1.6710850217761788, "grad_norm": 0.048103779554367065, "learning_rate": 3.342170043552358e-05, "loss": 0.122, "step": 17650 }, { "epoch": 1.6758189736792275, "grad_norm": 0.048309873789548874, "learning_rate": 3.351637947358455e-05, "loss": 0.122, "step": 17700 }, { "epoch": 1.6805529255822762, "grad_norm": 0.05185900256037712, "learning_rate": 3.361105851164552e-05, "loss": 0.1217, "step": 17750 }, { "epoch": 1.685286877485325, "grad_norm": 0.0527326799929142, "learning_rate": 3.370573754970649e-05, "loss": 0.1216, "step": 17800 }, { "epoch": 1.6900208293883734, "grad_norm": 0.05012327432632446, "learning_rate": 3.380041658776747e-05, "loss": 0.121, "step": 17850 }, { "epoch": 1.694754781291422, "grad_norm": 0.05353887006640434, "learning_rate": 3.389509562582844e-05, "loss": 0.1213, "step": 17900 }, { "epoch": 1.6994887331944706, "grad_norm": 0.04494781792163849, "learning_rate": 3.3989774663889415e-05, "loss": 0.1212, "step": 17950 }, { "epoch": 1.7042226850975193, "grad_norm": 0.056184764951467514, "learning_rate": 3.408445370195039e-05, "loss": 0.1217, "step": 18000 }, { "epoch": 1.708956637000568, "grad_norm": 0.05033262073993683, "learning_rate": 3.4179132740011365e-05, "loss": 0.121, "step": 18050 }, { "epoch": 1.7136905889036167, "grad_norm": 0.045570988208055496, "learning_rate": 3.4273811778072336e-05, "loss": 0.1213, "step": 18100 }, { "epoch": 1.7184245408066654, "grad_norm": 0.051328789442777634, "learning_rate": 3.436849081613331e-05, "loss": 0.121, "step": 18150 }, { "epoch": 1.723158492709714, "grad_norm": 0.04398282989859581, "learning_rate": 3.446316985419428e-05, "loss": 0.1208, "step": 18200 }, { "epoch": 1.7278924446127628, "grad_norm": 0.051175545901060104, "learning_rate": 3.455784889225526e-05, "loss": 0.1205, "step": 18250 }, { "epoch": 1.7326263965158115, "grad_norm": 0.0494411364197731, "learning_rate": 3.465252793031623e-05, "loss": 0.1211, "step": 18300 }, { "epoch": 1.7373603484188602, "grad_norm": 0.044747427105903625, "learning_rate": 3.474720696837721e-05, "loss": 0.1208, "step": 18350 }, { "epoch": 1.7420943003219087, "grad_norm": 0.04620647057890892, "learning_rate": 3.484188600643817e-05, "loss": 0.1206, "step": 18400 }, { "epoch": 1.7468282522249574, "grad_norm": 0.04666595906019211, "learning_rate": 3.4936565044499145e-05, "loss": 0.1209, "step": 18450 }, { "epoch": 1.751562204128006, "grad_norm": 0.05713268369436264, "learning_rate": 3.503124408256012e-05, "loss": 0.1205, "step": 18500 }, { "epoch": 1.7562961560310546, "grad_norm": 0.043900199234485626, "learning_rate": 3.5125923120621095e-05, "loss": 0.1206, "step": 18550 }, { "epoch": 1.7610301079341033, "grad_norm": 0.048343006521463394, "learning_rate": 3.522060215868207e-05, "loss": 0.1206, "step": 18600 }, { "epoch": 1.765764059837152, "grad_norm": 0.04441074654459953, "learning_rate": 3.5315281196743045e-05, "loss": 0.1201, "step": 18650 }, { "epoch": 1.7704980117402007, "grad_norm": 0.04866616427898407, "learning_rate": 3.5409960234804017e-05, "loss": 0.1199, "step": 18700 }, { "epoch": 1.7752319636432494, "grad_norm": 0.0524938628077507, "learning_rate": 3.550463927286499e-05, "loss": 0.1201, "step": 18750 }, { "epoch": 1.7799659155462981, "grad_norm": 0.044861793518066406, "learning_rate": 3.559931831092596e-05, "loss": 0.1199, "step": 18800 }, { "epoch": 1.7846998674493468, "grad_norm": 0.053771961480379105, "learning_rate": 3.569399734898694e-05, "loss": 0.1195, "step": 18850 }, { "epoch": 1.7894338193523955, "grad_norm": 0.06595759093761444, "learning_rate": 3.578867638704791e-05, "loss": 0.1202, "step": 18900 }, { "epoch": 1.794167771255444, "grad_norm": 0.05223490297794342, "learning_rate": 3.588335542510888e-05, "loss": 0.1192, "step": 18950 }, { "epoch": 1.7989017231584927, "grad_norm": 0.046914905309677124, "learning_rate": 3.597803446316986e-05, "loss": 0.1195, "step": 19000 }, { "epoch": 1.8036356750615412, "grad_norm": 0.0465463250875473, "learning_rate": 3.607271350123083e-05, "loss": 0.1196, "step": 19050 }, { "epoch": 1.80836962696459, "grad_norm": 0.053015999495983124, "learning_rate": 3.61673925392918e-05, "loss": 0.1194, "step": 19100 }, { "epoch": 1.8131035788676386, "grad_norm": 0.04766693338751793, "learning_rate": 3.6262071577352775e-05, "loss": 0.1193, "step": 19150 }, { "epoch": 1.8178375307706873, "grad_norm": 0.048829175531864166, "learning_rate": 3.635675061541375e-05, "loss": 0.1193, "step": 19200 }, { "epoch": 1.822571482673736, "grad_norm": 0.04750935733318329, "learning_rate": 3.6451429653474725e-05, "loss": 0.1194, "step": 19250 }, { "epoch": 1.8273054345767847, "grad_norm": 0.04920639470219612, "learning_rate": 3.65461086915357e-05, "loss": 0.1187, "step": 19300 }, { "epoch": 1.8320393864798334, "grad_norm": 0.0507388710975647, "learning_rate": 3.664078772959667e-05, "loss": 0.1197, "step": 19350 }, { "epoch": 1.8367733383828821, "grad_norm": 0.05220470950007439, "learning_rate": 3.673546676765765e-05, "loss": 0.1193, "step": 19400 }, { "epoch": 1.8415072902859309, "grad_norm": 0.04888986796140671, "learning_rate": 3.683014580571861e-05, "loss": 0.1184, "step": 19450 }, { "epoch": 1.8462412421889793, "grad_norm": 0.046147484332323074, "learning_rate": 3.692482484377959e-05, "loss": 0.119, "step": 19500 }, { "epoch": 1.850975194092028, "grad_norm": 0.05389179289340973, "learning_rate": 3.701950388184056e-05, "loss": 0.1187, "step": 19550 }, { "epoch": 1.8557091459950765, "grad_norm": 0.06090680882334709, "learning_rate": 3.7114182919901533e-05, "loss": 0.1187, "step": 19600 }, { "epoch": 1.8604430978981252, "grad_norm": 0.04507454112172127, "learning_rate": 3.720886195796251e-05, "loss": 0.1186, "step": 19650 }, { "epoch": 1.865177049801174, "grad_norm": 0.04405157268047333, "learning_rate": 3.7303540996023484e-05, "loss": 0.1186, "step": 19700 }, { "epoch": 1.8699110017042226, "grad_norm": 0.04549063369631767, "learning_rate": 3.7398220034084455e-05, "loss": 0.1181, "step": 19750 }, { "epoch": 1.8746449536072713, "grad_norm": 0.046521108597517014, "learning_rate": 3.749289907214543e-05, "loss": 0.1187, "step": 19800 }, { "epoch": 1.87937890551032, "grad_norm": 0.04666709899902344, "learning_rate": 3.75875781102064e-05, "loss": 0.1181, "step": 19850 }, { "epoch": 1.8841128574133688, "grad_norm": 0.054993316531181335, "learning_rate": 3.768225714826738e-05, "loss": 0.1182, "step": 19900 }, { "epoch": 1.8888468093164175, "grad_norm": 0.04554908722639084, "learning_rate": 3.777693618632835e-05, "loss": 0.1184, "step": 19950 }, { "epoch": 1.8935807612194662, "grad_norm": 0.054514866322278976, "learning_rate": 3.787161522438932e-05, "loss": 0.1181, "step": 20000 }, { "epoch": 1.8935807612194662, "eval_avg_Novelty": 0.9474176677181937, "eval_avg_Uniqueness": 0.9999157801418439, "eval_avg_Validity": 0.91176, "eval_avg_Validity * Uniqueness": 0.91168, "eval_avg_shape_similarity": 0.631645263495115, "eval_avg_tanimoto_similarity": 0.11391872365868949, "eval_loss": 0.11442495882511139, "eval_max_shape_similarity": 0.7706298185366292, "eval_max_tanimoto_similarity": 0.2062058010601429, "eval_runtime": 744.0364, "eval_samples_per_second": 1.344, "eval_steps_per_second": 0.168, "step": 20000 }, { "epoch": 1.8983147131225147, "grad_norm": 0.04543706774711609, "learning_rate": 3.79662942624503e-05, "loss": 0.118, "step": 20050 }, { "epoch": 1.9030486650255634, "grad_norm": 0.04477919638156891, "learning_rate": 3.806097330051127e-05, "loss": 0.118, "step": 20100 }, { "epoch": 1.9077826169286118, "grad_norm": 0.04766233265399933, "learning_rate": 3.815565233857224e-05, "loss": 0.1177, "step": 20150 }, { "epoch": 1.9125165688316605, "grad_norm": 0.04347427561879158, "learning_rate": 3.8250331376633214e-05, "loss": 0.1178, "step": 20200 }, { "epoch": 1.9172505207347093, "grad_norm": 0.05157984048128128, "learning_rate": 3.8345010414694185e-05, "loss": 0.1171, "step": 20250 }, { "epoch": 1.921984472637758, "grad_norm": 0.11391650885343552, "learning_rate": 3.8439689452755164e-05, "loss": 0.1185, "step": 20300 }, { "epoch": 1.9267184245408067, "grad_norm": 0.043988361954689026, "learning_rate": 3.8534368490816135e-05, "loss": 0.1184, "step": 20350 }, { "epoch": 1.9314523764438554, "grad_norm": 0.0406871922314167, "learning_rate": 3.862904752887711e-05, "loss": 0.1175, "step": 20400 }, { "epoch": 1.936186328346904, "grad_norm": 0.04613513872027397, "learning_rate": 3.8723726566938086e-05, "loss": 0.1172, "step": 20450 }, { "epoch": 1.9409202802499528, "grad_norm": 0.05918548256158829, "learning_rate": 3.881840560499905e-05, "loss": 0.117, "step": 20500 }, { "epoch": 1.9456542321530015, "grad_norm": 0.04248647391796112, "learning_rate": 3.891308464306003e-05, "loss": 0.1173, "step": 20550 }, { "epoch": 1.95038818405605, "grad_norm": 0.04696730151772499, "learning_rate": 3.9007763681121e-05, "loss": 0.117, "step": 20600 }, { "epoch": 1.9551221359590987, "grad_norm": 0.047708071768283844, "learning_rate": 3.910244271918197e-05, "loss": 0.117, "step": 20650 }, { "epoch": 1.9598560878621472, "grad_norm": 0.045522093772888184, "learning_rate": 3.919712175724295e-05, "loss": 0.1165, "step": 20700 }, { "epoch": 1.9645900397651959, "grad_norm": 0.04626770317554474, "learning_rate": 3.929180079530392e-05, "loss": 0.1169, "step": 20750 }, { "epoch": 1.9693239916682446, "grad_norm": 0.04891757294535637, "learning_rate": 3.93864798333649e-05, "loss": 0.1162, "step": 20800 }, { "epoch": 1.9740579435712933, "grad_norm": 0.04835401847958565, "learning_rate": 3.9481158871425866e-05, "loss": 0.1166, "step": 20850 }, { "epoch": 1.978791895474342, "grad_norm": 0.04826788231730461, "learning_rate": 3.957583790948684e-05, "loss": 0.1163, "step": 20900 }, { "epoch": 1.9835258473773907, "grad_norm": 0.0437428280711174, "learning_rate": 3.9670516947547816e-05, "loss": 0.1162, "step": 20950 }, { "epoch": 1.9882597992804394, "grad_norm": 0.041929181665182114, "learning_rate": 3.976519598560879e-05, "loss": 0.1166, "step": 21000 }, { "epoch": 1.992993751183488, "grad_norm": 0.04778341203927994, "learning_rate": 3.9859875023669766e-05, "loss": 0.1165, "step": 21050 }, { "epoch": 1.9977277030865368, "grad_norm": 0.04557755962014198, "learning_rate": 3.995455406173074e-05, "loss": 0.1168, "step": 21100 }, { "epoch": 2.0024616549895855, "grad_norm": 0.04787278547883034, "learning_rate": 4.00492330997917e-05, "loss": 0.1166, "step": 21150 }, { "epoch": 2.0071956068926338, "grad_norm": 0.05089802294969559, "learning_rate": 4.014391213785268e-05, "loss": 0.1158, "step": 21200 }, { "epoch": 2.0119295587956825, "grad_norm": 0.041314467787742615, "learning_rate": 4.023859117591365e-05, "loss": 0.1156, "step": 21250 }, { "epoch": 2.016663510698731, "grad_norm": 0.047264549881219864, "learning_rate": 4.033327021397463e-05, "loss": 0.1158, "step": 21300 }, { "epoch": 2.02139746260178, "grad_norm": 0.04325059428811073, "learning_rate": 4.04279492520356e-05, "loss": 0.1162, "step": 21350 }, { "epoch": 2.0261314145048286, "grad_norm": 0.05093083158135414, "learning_rate": 4.0522628290096574e-05, "loss": 0.116, "step": 21400 }, { "epoch": 2.0308653664078773, "grad_norm": 0.047269705682992935, "learning_rate": 4.061730732815755e-05, "loss": 0.1153, "step": 21450 }, { "epoch": 2.035599318310926, "grad_norm": 0.04138223081827164, "learning_rate": 4.071198636621852e-05, "loss": 0.1152, "step": 21500 }, { "epoch": 2.0403332702139747, "grad_norm": 0.04703317955136299, "learning_rate": 4.0806665404279496e-05, "loss": 0.1161, "step": 21550 }, { "epoch": 2.0450672221170234, "grad_norm": 0.046307869255542755, "learning_rate": 4.090134444234047e-05, "loss": 0.1155, "step": 21600 }, { "epoch": 2.049801174020072, "grad_norm": 0.045407675206661224, "learning_rate": 4.099602348040144e-05, "loss": 0.1156, "step": 21650 }, { "epoch": 2.054535125923121, "grad_norm": 0.048800140619277954, "learning_rate": 4.109070251846242e-05, "loss": 0.1156, "step": 21700 }, { "epoch": 2.059269077826169, "grad_norm": 0.04579491168260574, "learning_rate": 4.118538155652339e-05, "loss": 0.1156, "step": 21750 }, { "epoch": 2.064003029729218, "grad_norm": 0.04428984969854355, "learning_rate": 4.128006059458436e-05, "loss": 0.1154, "step": 21800 }, { "epoch": 2.0687369816322665, "grad_norm": 0.04574742913246155, "learning_rate": 4.137473963264533e-05, "loss": 0.1153, "step": 21850 }, { "epoch": 2.073470933535315, "grad_norm": 0.043378036469221115, "learning_rate": 4.1469418670706304e-05, "loss": 0.1152, "step": 21900 }, { "epoch": 2.078204885438364, "grad_norm": 0.04448844864964485, "learning_rate": 4.156409770876728e-05, "loss": 0.115, "step": 21950 }, { "epoch": 2.0829388373414126, "grad_norm": 0.04803357273340225, "learning_rate": 4.1658776746828254e-05, "loss": 0.1147, "step": 22000 }, { "epoch": 2.0876727892444613, "grad_norm": 0.04535151273012161, "learning_rate": 4.1753455784889226e-05, "loss": 0.1151, "step": 22050 }, { "epoch": 2.09240674114751, "grad_norm": 0.05870620161294937, "learning_rate": 4.1848134822950204e-05, "loss": 0.1148, "step": 22100 }, { "epoch": 2.0971406930505587, "grad_norm": 0.05068206414580345, "learning_rate": 4.1942813861011176e-05, "loss": 0.1151, "step": 22150 }, { "epoch": 2.1018746449536074, "grad_norm": 0.04866839200258255, "learning_rate": 4.203749289907215e-05, "loss": 0.1152, "step": 22200 }, { "epoch": 2.106608596856656, "grad_norm": 0.04373396560549736, "learning_rate": 4.213217193713312e-05, "loss": 0.1148, "step": 22250 }, { "epoch": 2.1113425487597044, "grad_norm": 0.04813385382294655, "learning_rate": 4.222685097519409e-05, "loss": 0.1142, "step": 22300 }, { "epoch": 2.116076500662753, "grad_norm": 0.04687834158539772, "learning_rate": 4.232153001325507e-05, "loss": 0.1149, "step": 22350 }, { "epoch": 2.120810452565802, "grad_norm": 0.04298943653702736, "learning_rate": 4.241620905131604e-05, "loss": 0.1152, "step": 22400 }, { "epoch": 2.1255444044688505, "grad_norm": 0.05301811546087265, "learning_rate": 4.251088808937701e-05, "loss": 0.1149, "step": 22450 }, { "epoch": 2.130278356371899, "grad_norm": 0.05105765908956528, "learning_rate": 4.260556712743799e-05, "loss": 0.1149, "step": 22500 }, { "epoch": 2.135012308274948, "grad_norm": 0.045839276164770126, "learning_rate": 4.2700246165498956e-05, "loss": 0.114, "step": 22550 }, { "epoch": 2.1397462601779966, "grad_norm": 0.04658439755439758, "learning_rate": 4.2794925203559935e-05, "loss": 0.1149, "step": 22600 }, { "epoch": 2.1444802120810453, "grad_norm": 0.045998714864254, "learning_rate": 4.2889604241620906e-05, "loss": 0.1142, "step": 22650 }, { "epoch": 2.149214163984094, "grad_norm": 0.04531515762209892, "learning_rate": 4.298428327968188e-05, "loss": 0.114, "step": 22700 }, { "epoch": 2.1539481158871427, "grad_norm": 0.04589081555604935, "learning_rate": 4.3078962317742856e-05, "loss": 0.1143, "step": 22750 }, { "epoch": 2.1586820677901915, "grad_norm": 0.044557008892297745, "learning_rate": 4.317364135580383e-05, "loss": 0.1143, "step": 22800 }, { "epoch": 2.1634160196932397, "grad_norm": 0.04471581429243088, "learning_rate": 4.32683203938648e-05, "loss": 0.1143, "step": 22850 }, { "epoch": 2.1681499715962884, "grad_norm": 0.053136762231588364, "learning_rate": 4.336299943192577e-05, "loss": 0.1142, "step": 22900 }, { "epoch": 2.172883923499337, "grad_norm": 0.07600558549165726, "learning_rate": 4.345767846998674e-05, "loss": 0.1164, "step": 22950 }, { "epoch": 2.177617875402386, "grad_norm": 0.04332027956843376, "learning_rate": 4.355235750804772e-05, "loss": 0.1148, "step": 23000 }, { "epoch": 2.1823518273054345, "grad_norm": 0.04555443301796913, "learning_rate": 4.364703654610869e-05, "loss": 0.1141, "step": 23050 }, { "epoch": 2.1870857792084832, "grad_norm": 0.04121624678373337, "learning_rate": 4.3741715584169665e-05, "loss": 0.1139, "step": 23100 }, { "epoch": 2.191819731111532, "grad_norm": 0.03926755115389824, "learning_rate": 4.383639462223064e-05, "loss": 0.1141, "step": 23150 }, { "epoch": 2.1965536830145806, "grad_norm": 0.0507098063826561, "learning_rate": 4.3931073660291615e-05, "loss": 0.1138, "step": 23200 }, { "epoch": 2.2012876349176294, "grad_norm": 0.04401719570159912, "learning_rate": 4.4025752698352586e-05, "loss": 0.1132, "step": 23250 }, { "epoch": 2.206021586820678, "grad_norm": 0.04124205559492111, "learning_rate": 4.412043173641356e-05, "loss": 0.1134, "step": 23300 }, { "epoch": 2.2107555387237268, "grad_norm": 0.04637419059872627, "learning_rate": 4.421511077447453e-05, "loss": 0.1137, "step": 23350 }, { "epoch": 2.215489490626775, "grad_norm": 0.044675227254629135, "learning_rate": 4.430978981253551e-05, "loss": 0.1138, "step": 23400 }, { "epoch": 2.2202234425298237, "grad_norm": 0.05716078728437424, "learning_rate": 4.440446885059648e-05, "loss": 0.1136, "step": 23450 }, { "epoch": 2.2249573944328724, "grad_norm": 0.04085831344127655, "learning_rate": 4.449914788865746e-05, "loss": 0.1138, "step": 23500 }, { "epoch": 2.229691346335921, "grad_norm": 0.04113021120429039, "learning_rate": 4.459382692671843e-05, "loss": 0.1134, "step": 23550 }, { "epoch": 2.23442529823897, "grad_norm": 0.04715842753648758, "learning_rate": 4.4688505964779395e-05, "loss": 0.113, "step": 23600 }, { "epoch": 2.2391592501420186, "grad_norm": 0.047993600368499756, "learning_rate": 4.478318500284037e-05, "loss": 0.1132, "step": 23650 }, { "epoch": 2.2438932020450673, "grad_norm": 0.041176047176122665, "learning_rate": 4.4877864040901345e-05, "loss": 0.1133, "step": 23700 }, { "epoch": 2.248627153948116, "grad_norm": 0.04080073907971382, "learning_rate": 4.497254307896232e-05, "loss": 0.113, "step": 23750 }, { "epoch": 2.2533611058511647, "grad_norm": 0.04424632713198662, "learning_rate": 4.5067222117023295e-05, "loss": 0.1133, "step": 23800 }, { "epoch": 2.2580950577542134, "grad_norm": 0.04371926188468933, "learning_rate": 4.516190115508427e-05, "loss": 0.1132, "step": 23850 }, { "epoch": 2.2628290096572616, "grad_norm": 0.04376881569623947, "learning_rate": 4.525658019314524e-05, "loss": 0.1133, "step": 23900 }, { "epoch": 2.2675629615603103, "grad_norm": 0.04543169215321541, "learning_rate": 4.535125923120621e-05, "loss": 0.1132, "step": 23950 }, { "epoch": 2.272296913463359, "grad_norm": 0.04161130636930466, "learning_rate": 4.544593826926719e-05, "loss": 0.113, "step": 24000 }, { "epoch": 2.2770308653664078, "grad_norm": 0.040904007852077484, "learning_rate": 4.554061730732816e-05, "loss": 0.1128, "step": 24050 }, { "epoch": 2.2817648172694565, "grad_norm": 0.04397990554571152, "learning_rate": 4.563529634538913e-05, "loss": 0.1128, "step": 24100 }, { "epoch": 2.286498769172505, "grad_norm": 0.046581562608480453, "learning_rate": 4.572997538345011e-05, "loss": 0.1134, "step": 24150 }, { "epoch": 2.291232721075554, "grad_norm": 0.04153437912464142, "learning_rate": 4.582465442151108e-05, "loss": 0.1123, "step": 24200 }, { "epoch": 2.2959666729786026, "grad_norm": 0.04269438982009888, "learning_rate": 4.5919333459572053e-05, "loss": 0.1121, "step": 24250 }, { "epoch": 2.3007006248816513, "grad_norm": 0.04306808114051819, "learning_rate": 4.6014012497633025e-05, "loss": 0.1127, "step": 24300 }, { "epoch": 2.3054345767847, "grad_norm": 0.04721541702747345, "learning_rate": 4.6108691535694e-05, "loss": 0.1127, "step": 24350 }, { "epoch": 2.3101685286877487, "grad_norm": 0.04336424171924591, "learning_rate": 4.6203370573754975e-05, "loss": 0.1123, "step": 24400 }, { "epoch": 2.3149024805907974, "grad_norm": 0.04807132109999657, "learning_rate": 4.629804961181595e-05, "loss": 0.1125, "step": 24450 }, { "epoch": 2.319636432493846, "grad_norm": 0.04339228942990303, "learning_rate": 4.639272864987692e-05, "loss": 0.1124, "step": 24500 }, { "epoch": 2.3243703843968944, "grad_norm": 0.04609958082437515, "learning_rate": 4.64874076879379e-05, "loss": 0.1124, "step": 24550 }, { "epoch": 2.329104336299943, "grad_norm": 0.04434302821755409, "learning_rate": 4.658208672599886e-05, "loss": 0.1125, "step": 24600 }, { "epoch": 2.3338382882029918, "grad_norm": 0.04690029099583626, "learning_rate": 4.667676576405984e-05, "loss": 0.1128, "step": 24650 }, { "epoch": 2.3385722401060405, "grad_norm": 0.04433573782444, "learning_rate": 4.677144480212081e-05, "loss": 0.1125, "step": 24700 }, { "epoch": 2.343306192009089, "grad_norm": 0.04741283506155014, "learning_rate": 4.6866123840181784e-05, "loss": 0.1127, "step": 24750 }, { "epoch": 2.348040143912138, "grad_norm": 0.044139280915260315, "learning_rate": 4.696080287824276e-05, "loss": 0.1123, "step": 24800 }, { "epoch": 2.3527740958151866, "grad_norm": 0.047241393476724625, "learning_rate": 4.7055481916303734e-05, "loss": 0.1123, "step": 24850 }, { "epoch": 2.3575080477182353, "grad_norm": 0.04459084942936897, "learning_rate": 4.7150160954364705e-05, "loss": 0.1121, "step": 24900 }, { "epoch": 2.362241999621284, "grad_norm": 0.04235076159238815, "learning_rate": 4.724483999242568e-05, "loss": 0.112, "step": 24950 }, { "epoch": 2.3669759515243323, "grad_norm": 0.04336892068386078, "learning_rate": 4.733951903048665e-05, "loss": 0.1116, "step": 25000 }, { "epoch": 2.3669759515243323, "eval_avg_Novelty": 0.9410371389419183, "eval_avg_Uniqueness": 0.9998748515221692, "eval_avg_Validity": 0.95088, "eval_avg_Validity * Uniqueness": 0.9507599999999999, "eval_avg_shape_similarity": 0.6375594221866674, "eval_avg_tanimoto_similarity": 0.11514139535420735, "eval_loss": 0.10847769677639008, "eval_max_shape_similarity": 0.7756956632631177, "eval_max_tanimoto_similarity": 0.21269015970988783, "eval_runtime": 716.1116, "eval_samples_per_second": 1.396, "eval_steps_per_second": 0.175, "step": 25000 }, { "epoch": 2.371709903427381, "grad_norm": 0.047741468995809555, "learning_rate": 4.743419806854763e-05, "loss": 0.112, "step": 25050 }, { "epoch": 2.3764438553304297, "grad_norm": 0.04302269220352173, "learning_rate": 4.75288771066086e-05, "loss": 0.1117, "step": 25100 }, { "epoch": 2.3811778072334784, "grad_norm": 0.045168276876211166, "learning_rate": 4.762355614466957e-05, "loss": 0.1119, "step": 25150 }, { "epoch": 2.385911759136527, "grad_norm": 0.053307607769966125, "learning_rate": 4.771823518273055e-05, "loss": 0.1119, "step": 25200 }, { "epoch": 2.390645711039576, "grad_norm": 0.04135018214583397, "learning_rate": 4.781291422079152e-05, "loss": 0.1119, "step": 25250 }, { "epoch": 2.3953796629426245, "grad_norm": 0.04252862557768822, "learning_rate": 4.790759325885249e-05, "loss": 0.1116, "step": 25300 }, { "epoch": 2.400113614845673, "grad_norm": 0.04200252890586853, "learning_rate": 4.8002272296913464e-05, "loss": 0.1115, "step": 25350 }, { "epoch": 2.404847566748722, "grad_norm": 0.04335811361670494, "learning_rate": 4.8096951334974435e-05, "loss": 0.1117, "step": 25400 }, { "epoch": 2.4095815186517706, "grad_norm": 0.043473515659570694, "learning_rate": 4.8191630373035414e-05, "loss": 0.1116, "step": 25450 }, { "epoch": 2.4143154705548193, "grad_norm": 0.04360527917742729, "learning_rate": 4.8286309411096386e-05, "loss": 0.1112, "step": 25500 }, { "epoch": 2.419049422457868, "grad_norm": 0.04070945084095001, "learning_rate": 4.838098844915736e-05, "loss": 0.1115, "step": 25550 }, { "epoch": 2.4237833743609167, "grad_norm": 0.04303521290421486, "learning_rate": 4.8475667487218336e-05, "loss": 0.1112, "step": 25600 }, { "epoch": 2.428517326263965, "grad_norm": 0.04674404859542847, "learning_rate": 4.85703465252793e-05, "loss": 0.111, "step": 25650 }, { "epoch": 2.4332512781670137, "grad_norm": 0.0473271906375885, "learning_rate": 4.866502556334028e-05, "loss": 0.1114, "step": 25700 }, { "epoch": 2.4379852300700624, "grad_norm": 0.05684787034988403, "learning_rate": 4.875970460140125e-05, "loss": 0.1111, "step": 25750 }, { "epoch": 2.442719181973111, "grad_norm": 0.05274893715977669, "learning_rate": 4.885438363946222e-05, "loss": 0.1109, "step": 25800 }, { "epoch": 2.44745313387616, "grad_norm": 0.04202255234122276, "learning_rate": 4.89490626775232e-05, "loss": 0.1114, "step": 25850 }, { "epoch": 2.4521870857792085, "grad_norm": 0.0431024543941021, "learning_rate": 4.904374171558417e-05, "loss": 0.1116, "step": 25900 }, { "epoch": 2.4569210376822572, "grad_norm": 0.05191976577043533, "learning_rate": 4.913842075364515e-05, "loss": 0.1112, "step": 25950 }, { "epoch": 2.461654989585306, "grad_norm": 0.0450538694858551, "learning_rate": 4.9233099791706116e-05, "loss": 0.1109, "step": 26000 }, { "epoch": 2.4663889414883546, "grad_norm": 0.039858780801296234, "learning_rate": 4.932777882976709e-05, "loss": 0.1108, "step": 26050 }, { "epoch": 2.471122893391403, "grad_norm": 0.04267164692282677, "learning_rate": 4.9422457867828066e-05, "loss": 0.1108, "step": 26100 }, { "epoch": 2.4758568452944516, "grad_norm": 0.046170931309461594, "learning_rate": 4.951713690588904e-05, "loss": 0.1106, "step": 26150 }, { "epoch": 2.4805907971975003, "grad_norm": 0.04543914273381233, "learning_rate": 4.9611815943950016e-05, "loss": 0.1109, "step": 26200 }, { "epoch": 2.485324749100549, "grad_norm": 0.04176939278841019, "learning_rate": 4.970649498201099e-05, "loss": 0.1107, "step": 26250 }, { "epoch": 2.4900587010035977, "grad_norm": 0.04205874353647232, "learning_rate": 4.980117402007196e-05, "loss": 0.1108, "step": 26300 }, { "epoch": 2.4947926529066464, "grad_norm": 0.04084645211696625, "learning_rate": 4.989585305813293e-05, "loss": 0.1106, "step": 26350 }, { "epoch": 2.499526604809695, "grad_norm": 0.04283623397350311, "learning_rate": 4.99905320961939e-05, "loss": 0.1109, "step": 26400 }, { "epoch": 2.504260556712744, "grad_norm": 0.043669819831848145, "learning_rate": 5.008521113425488e-05, "loss": 0.1108, "step": 26450 }, { "epoch": 2.5089945086157925, "grad_norm": 0.042053453624248505, "learning_rate": 5.0179890172315846e-05, "loss": 0.1107, "step": 26500 }, { "epoch": 2.5137284605188412, "grad_norm": 0.043324194848537445, "learning_rate": 5.027456921037682e-05, "loss": 0.1108, "step": 26550 }, { "epoch": 2.51846241242189, "grad_norm": 0.04189795255661011, "learning_rate": 5.0369248248437796e-05, "loss": 0.1107, "step": 26600 }, { "epoch": 2.5231963643249387, "grad_norm": 0.04634284973144531, "learning_rate": 5.046392728649877e-05, "loss": 0.1101, "step": 26650 }, { "epoch": 2.5279303162279874, "grad_norm": 0.04528595134615898, "learning_rate": 5.0558606324559746e-05, "loss": 0.1104, "step": 26700 }, { "epoch": 2.5326642681310356, "grad_norm": 0.04265211150050163, "learning_rate": 5.065328536262072e-05, "loss": 0.1101, "step": 26750 }, { "epoch": 2.5373982200340843, "grad_norm": 0.041657496243715286, "learning_rate": 5.074796440068169e-05, "loss": 0.1105, "step": 26800 }, { "epoch": 2.542132171937133, "grad_norm": 0.04116586968302727, "learning_rate": 5.084264343874267e-05, "loss": 0.1099, "step": 26850 }, { "epoch": 2.5468661238401817, "grad_norm": 0.04223977401852608, "learning_rate": 5.093732247680364e-05, "loss": 0.1105, "step": 26900 }, { "epoch": 2.5516000757432304, "grad_norm": 0.04146769270300865, "learning_rate": 5.103200151486461e-05, "loss": 0.1103, "step": 26950 }, { "epoch": 2.556334027646279, "grad_norm": 0.042695339769124985, "learning_rate": 5.112668055292559e-05, "loss": 0.1102, "step": 27000 }, { "epoch": 2.561067979549328, "grad_norm": 0.04325554147362709, "learning_rate": 5.122135959098656e-05, "loss": 0.1096, "step": 27050 }, { "epoch": 2.5658019314523766, "grad_norm": 0.0399414487183094, "learning_rate": 5.131603862904753e-05, "loss": 0.1099, "step": 27100 }, { "epoch": 2.5705358833554253, "grad_norm": 0.0468486063182354, "learning_rate": 5.141071766710851e-05, "loss": 0.11, "step": 27150 }, { "epoch": 2.5752698352584735, "grad_norm": 0.04535553976893425, "learning_rate": 5.1505396705169476e-05, "loss": 0.1105, "step": 27200 }, { "epoch": 2.5800037871615222, "grad_norm": 0.04415126144886017, "learning_rate": 5.160007574323045e-05, "loss": 0.1101, "step": 27250 }, { "epoch": 2.584737739064571, "grad_norm": 0.0452706478536129, "learning_rate": 5.169475478129142e-05, "loss": 0.1095, "step": 27300 }, { "epoch": 2.5894716909676196, "grad_norm": 0.04177386686205864, "learning_rate": 5.17894338193524e-05, "loss": 0.1095, "step": 27350 }, { "epoch": 2.5942056428706683, "grad_norm": 0.04132653400301933, "learning_rate": 5.188411285741337e-05, "loss": 0.1102, "step": 27400 }, { "epoch": 2.598939594773717, "grad_norm": 0.04074782133102417, "learning_rate": 5.197879189547434e-05, "loss": 0.1097, "step": 27450 }, { "epoch": 2.6036735466767658, "grad_norm": 0.041640810668468475, "learning_rate": 5.207347093353532e-05, "loss": 0.1097, "step": 27500 }, { "epoch": 2.6084074985798145, "grad_norm": 0.046261511743068695, "learning_rate": 5.216814997159629e-05, "loss": 0.1098, "step": 27550 }, { "epoch": 2.613141450482863, "grad_norm": 0.04656423255801201, "learning_rate": 5.226282900965726e-05, "loss": 0.1103, "step": 27600 }, { "epoch": 2.617875402385912, "grad_norm": 0.04340192303061485, "learning_rate": 5.235750804771824e-05, "loss": 0.1097, "step": 27650 }, { "epoch": 2.6226093542889606, "grad_norm": 0.04185063764452934, "learning_rate": 5.245218708577921e-05, "loss": 0.1095, "step": 27700 }, { "epoch": 2.6273433061920093, "grad_norm": 0.040477145463228226, "learning_rate": 5.254686612384019e-05, "loss": 0.1094, "step": 27750 }, { "epoch": 2.632077258095058, "grad_norm": 0.04931510239839554, "learning_rate": 5.264154516190116e-05, "loss": 0.1094, "step": 27800 }, { "epoch": 2.6368112099981063, "grad_norm": 0.04645323380827904, "learning_rate": 5.273622419996213e-05, "loss": 0.1091, "step": 27850 }, { "epoch": 2.641545161901155, "grad_norm": 0.04106440767645836, "learning_rate": 5.28309032380231e-05, "loss": 0.1094, "step": 27900 }, { "epoch": 2.6462791138042037, "grad_norm": 0.04337713494896889, "learning_rate": 5.292558227608407e-05, "loss": 0.1096, "step": 27950 }, { "epoch": 2.6510130657072524, "grad_norm": 0.044763702899217606, "learning_rate": 5.302026131414505e-05, "loss": 0.1092, "step": 28000 }, { "epoch": 2.655747017610301, "grad_norm": 0.0420018695294857, "learning_rate": 5.311494035220602e-05, "loss": 0.1088, "step": 28050 }, { "epoch": 2.66048096951335, "grad_norm": 0.04631256312131882, "learning_rate": 5.320961939026699e-05, "loss": 0.1091, "step": 28100 }, { "epoch": 2.6652149214163985, "grad_norm": 0.04245075583457947, "learning_rate": 5.330429842832797e-05, "loss": 0.1093, "step": 28150 }, { "epoch": 2.669948873319447, "grad_norm": 0.042983654886484146, "learning_rate": 5.339897746638894e-05, "loss": 0.1092, "step": 28200 }, { "epoch": 2.674682825222496, "grad_norm": 0.047130364924669266, "learning_rate": 5.349365650444992e-05, "loss": 0.1088, "step": 28250 }, { "epoch": 2.679416777125544, "grad_norm": 0.0416577123105526, "learning_rate": 5.358833554251089e-05, "loss": 0.1088, "step": 28300 }, { "epoch": 2.684150729028593, "grad_norm": 0.04461255669593811, "learning_rate": 5.3683014580571865e-05, "loss": 0.109, "step": 28350 }, { "epoch": 2.6888846809316416, "grad_norm": 0.04014982655644417, "learning_rate": 5.377769361863284e-05, "loss": 0.1093, "step": 28400 }, { "epoch": 2.6936186328346903, "grad_norm": 0.04269612580537796, "learning_rate": 5.3872372656693815e-05, "loss": 0.1083, "step": 28450 }, { "epoch": 2.698352584737739, "grad_norm": 0.03983534872531891, "learning_rate": 5.396705169475479e-05, "loss": 0.1085, "step": 28500 }, { "epoch": 2.7030865366407877, "grad_norm": 0.04138237610459328, "learning_rate": 5.406173073281575e-05, "loss": 0.1088, "step": 28550 }, { "epoch": 2.7078204885438364, "grad_norm": 0.043285783380270004, "learning_rate": 5.415640977087672e-05, "loss": 0.1085, "step": 28600 }, { "epoch": 2.712554440446885, "grad_norm": 0.04022854566574097, "learning_rate": 5.42510888089377e-05, "loss": 0.108, "step": 28650 }, { "epoch": 2.717288392349934, "grad_norm": 0.04101734608411789, "learning_rate": 5.434576784699867e-05, "loss": 0.1083, "step": 28700 }, { "epoch": 2.7220223442529825, "grad_norm": 0.04074598476290703, "learning_rate": 5.4440446885059645e-05, "loss": 0.109, "step": 28750 }, { "epoch": 2.726756296156031, "grad_norm": 0.04084457457065582, "learning_rate": 5.4535125923120623e-05, "loss": 0.1087, "step": 28800 }, { "epoch": 2.73149024805908, "grad_norm": 0.040311239659786224, "learning_rate": 5.4629804961181595e-05, "loss": 0.1093, "step": 28850 }, { "epoch": 2.7362241999621286, "grad_norm": 0.043119583278894424, "learning_rate": 5.4724483999242573e-05, "loss": 0.1091, "step": 28900 }, { "epoch": 2.740958151865177, "grad_norm": 0.03971235826611519, "learning_rate": 5.4819163037303545e-05, "loss": 0.1089, "step": 28950 }, { "epoch": 2.7456921037682256, "grad_norm": 0.04370327293872833, "learning_rate": 5.491384207536452e-05, "loss": 0.1086, "step": 29000 }, { "epoch": 2.7504260556712743, "grad_norm": 0.04715237766504288, "learning_rate": 5.5008521113425495e-05, "loss": 0.1076, "step": 29050 }, { "epoch": 2.755160007574323, "grad_norm": 0.0404052659869194, "learning_rate": 5.510320015148647e-05, "loss": 0.1089, "step": 29100 }, { "epoch": 2.7598939594773717, "grad_norm": 0.041555311530828476, "learning_rate": 5.519787918954744e-05, "loss": 0.1085, "step": 29150 }, { "epoch": 2.7646279113804204, "grad_norm": 0.043310776352882385, "learning_rate": 5.529255822760842e-05, "loss": 0.1086, "step": 29200 }, { "epoch": 2.769361863283469, "grad_norm": 0.040670476853847504, "learning_rate": 5.5387237265669375e-05, "loss": 0.1081, "step": 29250 }, { "epoch": 2.774095815186518, "grad_norm": 0.043659236282110214, "learning_rate": 5.5481916303730354e-05, "loss": 0.1084, "step": 29300 }, { "epoch": 2.7788297670895665, "grad_norm": 0.042350392788648605, "learning_rate": 5.5576595341791325e-05, "loss": 0.1084, "step": 29350 }, { "epoch": 2.783563718992615, "grad_norm": 0.04161921888589859, "learning_rate": 5.5671274379852304e-05, "loss": 0.108, "step": 29400 }, { "epoch": 2.7882976708956635, "grad_norm": 0.04129287600517273, "learning_rate": 5.5765953417913275e-05, "loss": 0.1085, "step": 29450 }, { "epoch": 2.793031622798712, "grad_norm": 0.04729168862104416, "learning_rate": 5.586063245597425e-05, "loss": 0.1081, "step": 29500 }, { "epoch": 2.797765574701761, "grad_norm": 0.04599962756037712, "learning_rate": 5.5955311494035225e-05, "loss": 0.1082, "step": 29550 }, { "epoch": 2.8024995266048096, "grad_norm": 0.04700646176934242, "learning_rate": 5.60499905320962e-05, "loss": 0.1081, "step": 29600 }, { "epoch": 2.8072334785078583, "grad_norm": 0.040792107582092285, "learning_rate": 5.614466957015717e-05, "loss": 0.1083, "step": 29650 }, { "epoch": 2.811967430410907, "grad_norm": 0.04372493177652359, "learning_rate": 5.623934860821815e-05, "loss": 0.1081, "step": 29700 }, { "epoch": 2.8167013823139557, "grad_norm": 0.046221766620874405, "learning_rate": 5.633402764627912e-05, "loss": 0.1083, "step": 29750 }, { "epoch": 2.8214353342170044, "grad_norm": 0.04048781096935272, "learning_rate": 5.642870668434009e-05, "loss": 0.1082, "step": 29800 }, { "epoch": 2.826169286120053, "grad_norm": 0.03991834446787834, "learning_rate": 5.652338572240107e-05, "loss": 0.1076, "step": 29850 }, { "epoch": 2.830903238023102, "grad_norm": 0.041928600519895554, "learning_rate": 5.661806476046204e-05, "loss": 0.1074, "step": 29900 }, { "epoch": 2.8356371899261505, "grad_norm": 0.04210445284843445, "learning_rate": 5.6712743798523005e-05, "loss": 0.1075, "step": 29950 }, { "epoch": 2.8403711418291993, "grad_norm": 0.04336869344115257, "learning_rate": 5.680742283658398e-05, "loss": 0.1079, "step": 30000 }, { "epoch": 2.8403711418291993, "eval_avg_Novelty": 0.9297479248009481, "eval_avg_Uniqueness": 0.999768486635789, "eval_avg_Validity": 0.9607, "eval_avg_Validity * Uniqueness": 0.96048, "eval_avg_shape_similarity": 0.6441250671621411, "eval_avg_tanimoto_similarity": 0.11666418952633192, "eval_loss": 0.10444971174001694, "eval_max_shape_similarity": 0.7794384487054318, "eval_max_tanimoto_similarity": 0.218000788694232, "eval_runtime": 734.1726, "eval_samples_per_second": 1.362, "eval_steps_per_second": 0.17, "step": 30000 }, { "epoch": 2.8451050937322475, "grad_norm": 0.04478904604911804, "learning_rate": 5.6902101874644955e-05, "loss": 0.1075, "step": 30050 }, { "epoch": 2.849839045635296, "grad_norm": 0.04221736639738083, "learning_rate": 5.699678091270593e-05, "loss": 0.1077, "step": 30100 }, { "epoch": 2.854572997538345, "grad_norm": 0.03864111751317978, "learning_rate": 5.70914599507669e-05, "loss": 0.108, "step": 30150 }, { "epoch": 2.8593069494413936, "grad_norm": 0.04608392342925072, "learning_rate": 5.718613898882788e-05, "loss": 0.1079, "step": 30200 }, { "epoch": 2.8640409013444423, "grad_norm": 0.03867895528674126, "learning_rate": 5.728081802688885e-05, "loss": 0.1072, "step": 30250 }, { "epoch": 2.868774853247491, "grad_norm": 0.04285498708486557, "learning_rate": 5.737549706494982e-05, "loss": 0.1074, "step": 30300 }, { "epoch": 2.8735088051505397, "grad_norm": 0.04561484977602959, "learning_rate": 5.74701761030108e-05, "loss": 0.1073, "step": 30350 }, { "epoch": 2.8782427570535885, "grad_norm": 0.039581187069416046, "learning_rate": 5.756485514107177e-05, "loss": 0.1071, "step": 30400 }, { "epoch": 2.882976708956637, "grad_norm": 0.04781462997198105, "learning_rate": 5.765953417913275e-05, "loss": 0.1072, "step": 30450 }, { "epoch": 2.8877106608596854, "grad_norm": 0.040868788957595825, "learning_rate": 5.775421321719372e-05, "loss": 0.1074, "step": 30500 }, { "epoch": 2.892444612762734, "grad_norm": 0.0401201955974102, "learning_rate": 5.784889225525469e-05, "loss": 0.1073, "step": 30550 }, { "epoch": 2.897178564665783, "grad_norm": 0.03933574631810188, "learning_rate": 5.794357129331566e-05, "loss": 0.107, "step": 30600 }, { "epoch": 2.9019125165688315, "grad_norm": 0.03996191546320915, "learning_rate": 5.803825033137663e-05, "loss": 0.1071, "step": 30650 }, { "epoch": 2.9066464684718802, "grad_norm": 0.0407317578792572, "learning_rate": 5.813292936943761e-05, "loss": 0.1071, "step": 30700 }, { "epoch": 2.911380420374929, "grad_norm": 0.044011179357767105, "learning_rate": 5.822760840749858e-05, "loss": 0.1068, "step": 30750 }, { "epoch": 2.9161143722779777, "grad_norm": 0.0394655242562294, "learning_rate": 5.832228744555955e-05, "loss": 0.1072, "step": 30800 }, { "epoch": 2.9208483241810264, "grad_norm": 0.0413752980530262, "learning_rate": 5.841696648362053e-05, "loss": 0.1073, "step": 30850 }, { "epoch": 2.925582276084075, "grad_norm": 0.04089248180389404, "learning_rate": 5.85116455216815e-05, "loss": 0.1071, "step": 30900 }, { "epoch": 2.9303162279871238, "grad_norm": 0.04105200991034508, "learning_rate": 5.860632455974248e-05, "loss": 0.107, "step": 30950 }, { "epoch": 2.9350501798901725, "grad_norm": 0.037671852856874466, "learning_rate": 5.870100359780345e-05, "loss": 0.107, "step": 31000 }, { "epoch": 2.939784131793221, "grad_norm": 0.044846586883068085, "learning_rate": 5.879568263586442e-05, "loss": 0.1071, "step": 31050 }, { "epoch": 2.94451808369627, "grad_norm": 0.03866637498140335, "learning_rate": 5.88903616739254e-05, "loss": 0.1069, "step": 31100 }, { "epoch": 2.949252035599318, "grad_norm": 0.04167487472295761, "learning_rate": 5.898504071198637e-05, "loss": 0.1066, "step": 31150 }, { "epoch": 2.953985987502367, "grad_norm": 0.0641307458281517, "learning_rate": 5.9079719750047344e-05, "loss": 0.1067, "step": 31200 }, { "epoch": 2.9587199394054156, "grad_norm": 0.04216385632753372, "learning_rate": 5.917439878810832e-05, "loss": 0.109, "step": 31250 }, { "epoch": 2.9634538913084643, "grad_norm": 0.039792824536561966, "learning_rate": 5.926907782616928e-05, "loss": 0.107, "step": 31300 }, { "epoch": 2.968187843211513, "grad_norm": 0.03887604549527168, "learning_rate": 5.936375686423026e-05, "loss": 0.1069, "step": 31350 }, { "epoch": 2.9729217951145617, "grad_norm": 0.038116682320833206, "learning_rate": 5.945843590229123e-05, "loss": 0.1065, "step": 31400 }, { "epoch": 2.9776557470176104, "grad_norm": 0.04274621978402138, "learning_rate": 5.955311494035221e-05, "loss": 0.1067, "step": 31450 }, { "epoch": 2.982389698920659, "grad_norm": 0.04366498067975044, "learning_rate": 5.964779397841318e-05, "loss": 0.1062, "step": 31500 }, { "epoch": 2.987123650823708, "grad_norm": 0.03935188055038452, "learning_rate": 5.974247301647415e-05, "loss": 0.1065, "step": 31550 }, { "epoch": 2.991857602726756, "grad_norm": 0.04590107128024101, "learning_rate": 5.983715205453513e-05, "loss": 0.1066, "step": 31600 }, { "epoch": 2.9965915546298048, "grad_norm": 0.0400635302066803, "learning_rate": 5.99318310925961e-05, "loss": 0.1068, "step": 31650 }, { "epoch": 3.0013255065328535, "grad_norm": 0.042958810925483704, "learning_rate": 6.0026510130657074e-05, "loss": 0.1065, "step": 31700 }, { "epoch": 3.006059458435902, "grad_norm": 0.0425681509077549, "learning_rate": 6.012118916871805e-05, "loss": 0.1058, "step": 31750 }, { "epoch": 3.010793410338951, "grad_norm": 0.04088187962770462, "learning_rate": 6.0215868206779024e-05, "loss": 0.1063, "step": 31800 }, { "epoch": 3.0155273622419996, "grad_norm": 0.04137055575847626, "learning_rate": 6.0310547244839996e-05, "loss": 0.106, "step": 31850 }, { "epoch": 3.0202613141450483, "grad_norm": 0.041741639375686646, "learning_rate": 6.0405226282900975e-05, "loss": 0.1058, "step": 31900 }, { "epoch": 3.024995266048097, "grad_norm": 0.03977079689502716, "learning_rate": 6.0499905320961946e-05, "loss": 0.1062, "step": 31950 }, { "epoch": 3.0297292179511457, "grad_norm": 0.0407465435564518, "learning_rate": 6.059458435902291e-05, "loss": 0.1063, "step": 32000 }, { "epoch": 3.0344631698541944, "grad_norm": 0.04069320484995842, "learning_rate": 6.068926339708388e-05, "loss": 0.1059, "step": 32050 }, { "epoch": 3.039197121757243, "grad_norm": 0.03898590803146362, "learning_rate": 6.078394243514486e-05, "loss": 0.1059, "step": 32100 }, { "epoch": 3.043931073660292, "grad_norm": 0.03976977616548538, "learning_rate": 6.087862147320583e-05, "loss": 0.1057, "step": 32150 }, { "epoch": 3.04866502556334, "grad_norm": 0.041924308985471725, "learning_rate": 6.0973300511266805e-05, "loss": 0.1055, "step": 32200 }, { "epoch": 3.0533989774663888, "grad_norm": 0.041860293596982956, "learning_rate": 6.106797954932778e-05, "loss": 0.1056, "step": 32250 }, { "epoch": 3.0581329293694375, "grad_norm": 0.043464772403240204, "learning_rate": 6.116265858738876e-05, "loss": 0.1059, "step": 32300 }, { "epoch": 3.062866881272486, "grad_norm": 0.04265086352825165, "learning_rate": 6.125733762544973e-05, "loss": 0.1054, "step": 32350 }, { "epoch": 3.067600833175535, "grad_norm": 0.04086782783269882, "learning_rate": 6.13520166635107e-05, "loss": 0.1059, "step": 32400 }, { "epoch": 3.0723347850785836, "grad_norm": 0.040696412324905396, "learning_rate": 6.144669570157168e-05, "loss": 0.106, "step": 32450 }, { "epoch": 3.0770687369816323, "grad_norm": 0.038094982504844666, "learning_rate": 6.154137473963265e-05, "loss": 0.1056, "step": 32500 }, { "epoch": 3.081802688884681, "grad_norm": 0.044327862560749054, "learning_rate": 6.163605377769362e-05, "loss": 0.1054, "step": 32550 }, { "epoch": 3.0865366407877297, "grad_norm": 0.039063986390829086, "learning_rate": 6.17307328157546e-05, "loss": 0.1056, "step": 32600 }, { "epoch": 3.0912705926907784, "grad_norm": 0.039115455001592636, "learning_rate": 6.182541185381558e-05, "loss": 0.1055, "step": 32650 }, { "epoch": 3.096004544593827, "grad_norm": 0.03895736485719681, "learning_rate": 6.192009089187653e-05, "loss": 0.1053, "step": 32700 }, { "epoch": 3.1007384964968754, "grad_norm": 0.040837518870830536, "learning_rate": 6.20147699299375e-05, "loss": 0.1056, "step": 32750 }, { "epoch": 3.105472448399924, "grad_norm": 0.04180203005671501, "learning_rate": 6.210944896799849e-05, "loss": 0.1052, "step": 32800 }, { "epoch": 3.110206400302973, "grad_norm": 0.0408610999584198, "learning_rate": 6.220412800605946e-05, "loss": 0.1061, "step": 32850 }, { "epoch": 3.1149403522060215, "grad_norm": 0.043011393398046494, "learning_rate": 6.229880704412043e-05, "loss": 0.1057, "step": 32900 }, { "epoch": 3.11967430410907, "grad_norm": 0.038430728018283844, "learning_rate": 6.23934860821814e-05, "loss": 0.1052, "step": 32950 }, { "epoch": 3.124408256012119, "grad_norm": 0.04620710387825966, "learning_rate": 6.248816512024238e-05, "loss": 0.1054, "step": 33000 }, { "epoch": 3.1291422079151676, "grad_norm": 0.041723981499671936, "learning_rate": 6.258284415830335e-05, "loss": 0.1053, "step": 33050 }, { "epoch": 3.1338761598182163, "grad_norm": 0.03940651938319206, "learning_rate": 6.267752319636434e-05, "loss": 0.1055, "step": 33100 }, { "epoch": 3.138610111721265, "grad_norm": 0.041491132229566574, "learning_rate": 6.27722022344253e-05, "loss": 0.1057, "step": 33150 }, { "epoch": 3.1433440636243137, "grad_norm": 0.0413956493139267, "learning_rate": 6.286688127248628e-05, "loss": 0.1049, "step": 33200 }, { "epoch": 3.1480780155273624, "grad_norm": 0.04311003163456917, "learning_rate": 6.296156031054725e-05, "loss": 0.1057, "step": 33250 }, { "epoch": 3.1528119674304107, "grad_norm": 0.04096008092164993, "learning_rate": 6.305623934860822e-05, "loss": 0.1052, "step": 33300 }, { "epoch": 3.1575459193334594, "grad_norm": 0.04234743118286133, "learning_rate": 6.31509183866692e-05, "loss": 0.1051, "step": 33350 }, { "epoch": 3.162279871236508, "grad_norm": 0.04094935208559036, "learning_rate": 6.324559742473016e-05, "loss": 0.1054, "step": 33400 }, { "epoch": 3.167013823139557, "grad_norm": 0.04683273658156395, "learning_rate": 6.334027646279114e-05, "loss": 0.1054, "step": 33450 }, { "epoch": 3.1717477750426055, "grad_norm": 0.039167892187833786, "learning_rate": 6.343495550085211e-05, "loss": 0.1048, "step": 33500 }, { "epoch": 3.1764817269456542, "grad_norm": 0.037094902247190475, "learning_rate": 6.352963453891308e-05, "loss": 0.1053, "step": 33550 }, { "epoch": 3.181215678848703, "grad_norm": 0.04144362732768059, "learning_rate": 6.362431357697407e-05, "loss": 0.1049, "step": 33600 }, { "epoch": 3.1859496307517516, "grad_norm": 0.039325933903455734, "learning_rate": 6.371899261503504e-05, "loss": 0.105, "step": 33650 }, { "epoch": 3.1906835826548003, "grad_norm": 0.042102474719285965, "learning_rate": 6.381367165309601e-05, "loss": 0.1048, "step": 33700 }, { "epoch": 3.195417534557849, "grad_norm": 0.03857298195362091, "learning_rate": 6.390835069115698e-05, "loss": 0.1055, "step": 33750 }, { "epoch": 3.2001514864608978, "grad_norm": 0.03939704969525337, "learning_rate": 6.400302972921795e-05, "loss": 0.1051, "step": 33800 }, { "epoch": 3.204885438363946, "grad_norm": 0.04315438121557236, "learning_rate": 6.409770876727892e-05, "loss": 0.105, "step": 33850 }, { "epoch": 3.2096193902669947, "grad_norm": 0.0403580404818058, "learning_rate": 6.419238780533991e-05, "loss": 0.1046, "step": 33900 }, { "epoch": 3.2143533421700434, "grad_norm": 0.042997948825359344, "learning_rate": 6.428706684340088e-05, "loss": 0.1044, "step": 33950 }, { "epoch": 3.219087294073092, "grad_norm": 0.03811974078416824, "learning_rate": 6.438174588146185e-05, "loss": 0.1049, "step": 34000 }, { "epoch": 3.223821245976141, "grad_norm": 0.041026175022125244, "learning_rate": 6.447642491952281e-05, "loss": 0.1047, "step": 34050 }, { "epoch": 3.2285551978791895, "grad_norm": 0.04194895178079605, "learning_rate": 6.45711039575838e-05, "loss": 0.1051, "step": 34100 }, { "epoch": 3.2332891497822382, "grad_norm": 0.04297710210084915, "learning_rate": 6.466578299564477e-05, "loss": 0.1046, "step": 34150 }, { "epoch": 3.238023101685287, "grad_norm": 0.04131072014570236, "learning_rate": 6.476046203370574e-05, "loss": 0.1046, "step": 34200 }, { "epoch": 3.2427570535883357, "grad_norm": 0.039319224655628204, "learning_rate": 6.485514107176671e-05, "loss": 0.1045, "step": 34250 }, { "epoch": 3.2474910054913844, "grad_norm": 0.04073012247681618, "learning_rate": 6.494982010982768e-05, "loss": 0.1049, "step": 34300 }, { "epoch": 3.252224957394433, "grad_norm": 0.03819335252046585, "learning_rate": 6.504449914788865e-05, "loss": 0.1045, "step": 34350 }, { "epoch": 3.2569589092974818, "grad_norm": 0.03918273746967316, "learning_rate": 6.513917818594964e-05, "loss": 0.1045, "step": 34400 }, { "epoch": 3.26169286120053, "grad_norm": 0.066156767308712, "learning_rate": 6.523385722401061e-05, "loss": 0.1053, "step": 34450 }, { "epoch": 3.2664268131035787, "grad_norm": 0.04019162431359291, "learning_rate": 6.532853626207158e-05, "loss": 0.1053, "step": 34500 }, { "epoch": 3.2711607650066274, "grad_norm": 0.043884120881557465, "learning_rate": 6.542321530013255e-05, "loss": 0.1041, "step": 34550 }, { "epoch": 3.275894716909676, "grad_norm": 0.04112396761775017, "learning_rate": 6.551789433819353e-05, "loss": 0.1042, "step": 34600 }, { "epoch": 3.280628668812725, "grad_norm": 0.03880315274000168, "learning_rate": 6.561257337625451e-05, "loss": 0.1044, "step": 34650 }, { "epoch": 3.2853626207157736, "grad_norm": 0.047112371772527695, "learning_rate": 6.570725241431548e-05, "loss": 0.1045, "step": 34700 }, { "epoch": 3.2900965726188223, "grad_norm": 0.03892279788851738, "learning_rate": 6.580193145237644e-05, "loss": 0.1042, "step": 34750 }, { "epoch": 3.294830524521871, "grad_norm": 0.04015079885721207, "learning_rate": 6.589661049043741e-05, "loss": 0.1046, "step": 34800 }, { "epoch": 3.2995644764249197, "grad_norm": 0.04027194529771805, "learning_rate": 6.599128952849838e-05, "loss": 0.1042, "step": 34850 }, { "epoch": 3.304298428327968, "grad_norm": 0.03649843856692314, "learning_rate": 6.608596856655937e-05, "loss": 0.104, "step": 34900 }, { "epoch": 3.3090323802310166, "grad_norm": 0.037582214921712875, "learning_rate": 6.618064760462034e-05, "loss": 0.1037, "step": 34950 }, { "epoch": 3.3137663321340654, "grad_norm": 0.037563975900411606, "learning_rate": 6.627532664268131e-05, "loss": 0.1041, "step": 35000 }, { "epoch": 3.3137663321340654, "eval_avg_Novelty": 0.9275613306258833, "eval_avg_Uniqueness": 0.9993478675420214, "eval_avg_Validity": 0.96948, "eval_avg_Validity * Uniqueness": 0.9688400000000001, "eval_avg_shape_similarity": 0.6431478809186083, "eval_avg_tanimoto_similarity": 0.11821378636586265, "eval_loss": 0.10086450725793839, "eval_max_shape_similarity": 0.7796382394297385, "eval_max_tanimoto_similarity": 0.22432298021591013, "eval_runtime": 635.1584, "eval_samples_per_second": 1.574, "eval_steps_per_second": 0.197, "step": 35000 }, { "epoch": 3.318500284037114, "grad_norm": 0.03865506500005722, "learning_rate": 6.637000568074228e-05, "loss": 0.1039, "step": 35050 }, { "epoch": 3.3232342359401628, "grad_norm": 0.03950656205415726, "learning_rate": 6.646468471880326e-05, "loss": 0.1039, "step": 35100 }, { "epoch": 3.3279681878432115, "grad_norm": 0.039564285427331924, "learning_rate": 6.655936375686424e-05, "loss": 0.104, "step": 35150 }, { "epoch": 3.33270213974626, "grad_norm": 0.039026517421007156, "learning_rate": 6.665404279492521e-05, "loss": 0.1044, "step": 35200 }, { "epoch": 3.337436091649309, "grad_norm": 0.0433812215924263, "learning_rate": 6.674872183298618e-05, "loss": 0.1042, "step": 35250 }, { "epoch": 3.3421700435523576, "grad_norm": 0.0363285206258297, "learning_rate": 6.684340087104716e-05, "loss": 0.104, "step": 35300 }, { "epoch": 3.3469039954554063, "grad_norm": 0.03867856413125992, "learning_rate": 6.693807990910813e-05, "loss": 0.1042, "step": 35350 }, { "epoch": 3.351637947358455, "grad_norm": 0.04152737930417061, "learning_rate": 6.70327589471691e-05, "loss": 0.1046, "step": 35400 }, { "epoch": 3.3563718992615037, "grad_norm": 0.04006435349583626, "learning_rate": 6.712743798523007e-05, "loss": 0.1044, "step": 35450 }, { "epoch": 3.3611058511645524, "grad_norm": 0.038359709084033966, "learning_rate": 6.722211702329104e-05, "loss": 0.104, "step": 35500 }, { "epoch": 3.3658398030676007, "grad_norm": 0.038149237632751465, "learning_rate": 6.731679606135201e-05, "loss": 0.1041, "step": 35550 }, { "epoch": 3.3705737549706494, "grad_norm": 0.03887607529759407, "learning_rate": 6.741147509941299e-05, "loss": 0.1039, "step": 35600 }, { "epoch": 3.375307706873698, "grad_norm": 0.041337184607982635, "learning_rate": 6.750615413747397e-05, "loss": 0.1036, "step": 35650 }, { "epoch": 3.380041658776747, "grad_norm": 0.03855852037668228, "learning_rate": 6.760083317553494e-05, "loss": 0.1045, "step": 35700 }, { "epoch": 3.3847756106797955, "grad_norm": 0.038009412586688995, "learning_rate": 6.769551221359591e-05, "loss": 0.1038, "step": 35750 }, { "epoch": 3.389509562582844, "grad_norm": 0.03808966651558876, "learning_rate": 6.779019125165689e-05, "loss": 0.104, "step": 35800 }, { "epoch": 3.394243514485893, "grad_norm": 0.039162080734968185, "learning_rate": 6.788487028971786e-05, "loss": 0.1042, "step": 35850 }, { "epoch": 3.3989774663889416, "grad_norm": 0.03969656676054001, "learning_rate": 6.797954932777883e-05, "loss": 0.1043, "step": 35900 }, { "epoch": 3.4037114182919903, "grad_norm": 0.037488941103219986, "learning_rate": 6.807422836583981e-05, "loss": 0.1033, "step": 35950 }, { "epoch": 3.4084453701950386, "grad_norm": 0.03764701634645462, "learning_rate": 6.816890740390079e-05, "loss": 0.104, "step": 36000 }, { "epoch": 3.4131793220980873, "grad_norm": 0.03711862862110138, "learning_rate": 6.826358644196176e-05, "loss": 0.1036, "step": 36050 }, { "epoch": 3.417913274001136, "grad_norm": 0.03743737190961838, "learning_rate": 6.835826548002273e-05, "loss": 0.1039, "step": 36100 }, { "epoch": 3.4226472259041847, "grad_norm": 0.041692547500133514, "learning_rate": 6.84529445180837e-05, "loss": 0.104, "step": 36150 }, { "epoch": 3.4273811778072334, "grad_norm": 0.05022339150309563, "learning_rate": 6.854762355614467e-05, "loss": 0.1033, "step": 36200 }, { "epoch": 3.432115129710282, "grad_norm": 0.038591112941503525, "learning_rate": 6.864230259420564e-05, "loss": 0.1031, "step": 36250 }, { "epoch": 3.436849081613331, "grad_norm": 0.0381656140089035, "learning_rate": 6.873698163226662e-05, "loss": 0.1036, "step": 36300 }, { "epoch": 3.4415830335163795, "grad_norm": 0.04062962532043457, "learning_rate": 6.883166067032759e-05, "loss": 0.1032, "step": 36350 }, { "epoch": 3.446316985419428, "grad_norm": 0.039967771619558334, "learning_rate": 6.892633970838856e-05, "loss": 0.1032, "step": 36400 }, { "epoch": 3.451050937322477, "grad_norm": 0.04270289093255997, "learning_rate": 6.902101874644954e-05, "loss": 0.1034, "step": 36450 }, { "epoch": 3.4557848892255256, "grad_norm": 0.03863407298922539, "learning_rate": 6.911569778451052e-05, "loss": 0.1035, "step": 36500 }, { "epoch": 3.4605188411285743, "grad_norm": 0.04062700644135475, "learning_rate": 6.921037682257149e-05, "loss": 0.1036, "step": 36550 }, { "epoch": 3.465252793031623, "grad_norm": 0.03774675354361534, "learning_rate": 6.930505586063246e-05, "loss": 0.1032, "step": 36600 }, { "epoch": 3.4699867449346713, "grad_norm": 0.03803310915827751, "learning_rate": 6.939973489869343e-05, "loss": 0.1034, "step": 36650 }, { "epoch": 3.47472069683772, "grad_norm": 0.04393049329519272, "learning_rate": 6.949441393675442e-05, "loss": 0.1033, "step": 36700 }, { "epoch": 3.4794546487407687, "grad_norm": 0.03826788067817688, "learning_rate": 6.958909297481539e-05, "loss": 0.1028, "step": 36750 }, { "epoch": 3.4841886006438174, "grad_norm": 0.04365106672048569, "learning_rate": 6.968377201287635e-05, "loss": 0.1034, "step": 36800 }, { "epoch": 3.488922552546866, "grad_norm": 0.03937659040093422, "learning_rate": 6.977845105093732e-05, "loss": 0.1032, "step": 36850 }, { "epoch": 3.493656504449915, "grad_norm": 0.04316602274775505, "learning_rate": 6.987313008899829e-05, "loss": 0.1029, "step": 36900 }, { "epoch": 3.4983904563529635, "grad_norm": 0.039228878915309906, "learning_rate": 6.996780912705927e-05, "loss": 0.103, "step": 36950 }, { "epoch": 3.5031244082560122, "grad_norm": 0.03912901133298874, "learning_rate": 7.006248816512025e-05, "loss": 0.1033, "step": 37000 }, { "epoch": 3.507858360159061, "grad_norm": 0.043434131890535355, "learning_rate": 7.015716720318122e-05, "loss": 0.1031, "step": 37050 }, { "epoch": 3.512592312062109, "grad_norm": 0.03749518096446991, "learning_rate": 7.025184624124219e-05, "loss": 0.1034, "step": 37100 }, { "epoch": 3.517326263965158, "grad_norm": 0.03632286563515663, "learning_rate": 7.034652527930316e-05, "loss": 0.1034, "step": 37150 }, { "epoch": 3.5220602158682066, "grad_norm": 0.036827199161052704, "learning_rate": 7.044120431736415e-05, "loss": 0.1025, "step": 37200 }, { "epoch": 3.5267941677712553, "grad_norm": 0.0398828350007534, "learning_rate": 7.053588335542512e-05, "loss": 0.1026, "step": 37250 }, { "epoch": 3.531528119674304, "grad_norm": 0.04077504947781563, "learning_rate": 7.063056239348609e-05, "loss": 0.1031, "step": 37300 }, { "epoch": 3.5362620715773527, "grad_norm": 0.03811478242278099, "learning_rate": 7.072524143154706e-05, "loss": 0.1032, "step": 37350 }, { "epoch": 3.5409960234804014, "grad_norm": 0.03845175728201866, "learning_rate": 7.081992046960803e-05, "loss": 0.1032, "step": 37400 }, { "epoch": 3.54572997538345, "grad_norm": 0.03971472755074501, "learning_rate": 7.0914599507669e-05, "loss": 0.1024, "step": 37450 }, { "epoch": 3.550463927286499, "grad_norm": 0.04007261246442795, "learning_rate": 7.100927854572998e-05, "loss": 0.1035, "step": 37500 }, { "epoch": 3.5551978791895475, "grad_norm": 0.03882810100913048, "learning_rate": 7.110395758379095e-05, "loss": 0.1029, "step": 37550 }, { "epoch": 3.5599318310925963, "grad_norm": 0.03904120251536369, "learning_rate": 7.119863662185192e-05, "loss": 0.1023, "step": 37600 }, { "epoch": 3.564665782995645, "grad_norm": 0.0385177806019783, "learning_rate": 7.129331565991289e-05, "loss": 0.1029, "step": 37650 }, { "epoch": 3.5693997348986937, "grad_norm": 0.03795624151825905, "learning_rate": 7.138799469797388e-05, "loss": 0.1021, "step": 37700 }, { "epoch": 3.5741336868017424, "grad_norm": 0.03900662809610367, "learning_rate": 7.148267373603485e-05, "loss": 0.1029, "step": 37750 }, { "epoch": 3.5788676387047906, "grad_norm": 0.03903057426214218, "learning_rate": 7.157735277409582e-05, "loss": 0.1021, "step": 37800 }, { "epoch": 3.5836015906078393, "grad_norm": 0.03886745870113373, "learning_rate": 7.167203181215679e-05, "loss": 0.1025, "step": 37850 }, { "epoch": 3.588335542510888, "grad_norm": 0.04494861140847206, "learning_rate": 7.176671085021776e-05, "loss": 0.1023, "step": 37900 }, { "epoch": 3.5930694944139367, "grad_norm": 0.03936553746461868, "learning_rate": 7.186138988827873e-05, "loss": 0.1027, "step": 37950 }, { "epoch": 3.5978034463169855, "grad_norm": 0.04000837728381157, "learning_rate": 7.195606892633972e-05, "loss": 0.1028, "step": 38000 }, { "epoch": 3.602537398220034, "grad_norm": 0.04019111767411232, "learning_rate": 7.205074796440069e-05, "loss": 0.1025, "step": 38050 }, { "epoch": 3.607271350123083, "grad_norm": 0.03816598281264305, "learning_rate": 7.214542700246166e-05, "loss": 0.1028, "step": 38100 }, { "epoch": 3.6120053020261316, "grad_norm": 0.037736017256975174, "learning_rate": 7.224010604052264e-05, "loss": 0.1026, "step": 38150 }, { "epoch": 3.61673925392918, "grad_norm": 0.03758815675973892, "learning_rate": 7.23347850785836e-05, "loss": 0.1028, "step": 38200 }, { "epoch": 3.6214732058322285, "grad_norm": 0.040760934352874756, "learning_rate": 7.242946411664458e-05, "loss": 0.1026, "step": 38250 }, { "epoch": 3.6262071577352772, "grad_norm": 0.038231417536735535, "learning_rate": 7.252414315470555e-05, "loss": 0.1028, "step": 38300 }, { "epoch": 3.630941109638326, "grad_norm": 0.03986448422074318, "learning_rate": 7.261882219276652e-05, "loss": 0.1028, "step": 38350 }, { "epoch": 3.6356750615413747, "grad_norm": 0.04071435704827309, "learning_rate": 7.27135012308275e-05, "loss": 0.1023, "step": 38400 }, { "epoch": 3.6404090134444234, "grad_norm": 0.03676778823137283, "learning_rate": 7.280818026888846e-05, "loss": 0.1026, "step": 38450 }, { "epoch": 3.645142965347472, "grad_norm": 0.0377061665058136, "learning_rate": 7.290285930694945e-05, "loss": 0.1023, "step": 38500 }, { "epoch": 3.6498769172505208, "grad_norm": 0.044577743858098984, "learning_rate": 7.299753834501042e-05, "loss": 0.1023, "step": 38550 }, { "epoch": 3.6546108691535695, "grad_norm": 0.04086806997656822, "learning_rate": 7.30922173830714e-05, "loss": 0.1026, "step": 38600 }, { "epoch": 3.659344821056618, "grad_norm": 0.03808760643005371, "learning_rate": 7.318689642113237e-05, "loss": 0.1022, "step": 38650 }, { "epoch": 3.664078772959667, "grad_norm": 0.03642439469695091, "learning_rate": 7.328157545919334e-05, "loss": 0.1026, "step": 38700 }, { "epoch": 3.6688127248627156, "grad_norm": 0.03901079297065735, "learning_rate": 7.337625449725432e-05, "loss": 0.1019, "step": 38750 }, { "epoch": 3.6735466767657643, "grad_norm": 0.03915739431977272, "learning_rate": 7.34709335353153e-05, "loss": 0.1019, "step": 38800 }, { "epoch": 3.678280628668813, "grad_norm": 0.03902385011315346, "learning_rate": 7.356561257337627e-05, "loss": 0.1026, "step": 38850 }, { "epoch": 3.6830145805718613, "grad_norm": 0.0399269200861454, "learning_rate": 7.366029161143722e-05, "loss": 0.1021, "step": 38900 }, { "epoch": 3.68774853247491, "grad_norm": 0.040403030812740326, "learning_rate": 7.37549706494982e-05, "loss": 0.1019, "step": 38950 }, { "epoch": 3.6924824843779587, "grad_norm": 0.03941121697425842, "learning_rate": 7.384964968755918e-05, "loss": 0.1028, "step": 39000 }, { "epoch": 3.6972164362810074, "grad_norm": 0.04008207097649574, "learning_rate": 7.394432872562015e-05, "loss": 0.1019, "step": 39050 }, { "epoch": 3.701950388184056, "grad_norm": 0.03819308802485466, "learning_rate": 7.403900776368112e-05, "loss": 0.1017, "step": 39100 }, { "epoch": 3.706684340087105, "grad_norm": 0.03864296153187752, "learning_rate": 7.41336868017421e-05, "loss": 0.1021, "step": 39150 }, { "epoch": 3.7114182919901535, "grad_norm": 0.03755737096071243, "learning_rate": 7.422836583980307e-05, "loss": 0.102, "step": 39200 }, { "epoch": 3.716152243893202, "grad_norm": 0.04170903190970421, "learning_rate": 7.432304487786404e-05, "loss": 0.1016, "step": 39250 }, { "epoch": 3.7208861957962505, "grad_norm": 0.038179416209459305, "learning_rate": 7.441772391592502e-05, "loss": 0.1021, "step": 39300 }, { "epoch": 3.725620147699299, "grad_norm": 0.03770267218351364, "learning_rate": 7.4512402953986e-05, "loss": 0.102, "step": 39350 }, { "epoch": 3.730354099602348, "grad_norm": 0.03791319206357002, "learning_rate": 7.460708199204697e-05, "loss": 0.1017, "step": 39400 }, { "epoch": 3.7350880515053966, "grad_norm": 0.040619853883981705, "learning_rate": 7.470176103010794e-05, "loss": 0.1014, "step": 39450 }, { "epoch": 3.7398220034084453, "grad_norm": 0.03992503136396408, "learning_rate": 7.479644006816891e-05, "loss": 0.1025, "step": 39500 }, { "epoch": 3.744555955311494, "grad_norm": 0.03812522441148758, "learning_rate": 7.489111910622988e-05, "loss": 0.1018, "step": 39550 }, { "epoch": 3.7492899072145427, "grad_norm": 0.03978637233376503, "learning_rate": 7.498579814429085e-05, "loss": 0.1023, "step": 39600 }, { "epoch": 3.7540238591175914, "grad_norm": 0.03642314672470093, "learning_rate": 7.508047718235183e-05, "loss": 0.1024, "step": 39650 }, { "epoch": 3.75875781102064, "grad_norm": 0.038044918328523636, "learning_rate": 7.51751562204128e-05, "loss": 0.1017, "step": 39700 }, { "epoch": 3.763491762923689, "grad_norm": 0.04086289182305336, "learning_rate": 7.526983525847377e-05, "loss": 0.102, "step": 39750 }, { "epoch": 3.7682257148267375, "grad_norm": 0.044363800436258316, "learning_rate": 7.536451429653475e-05, "loss": 0.1017, "step": 39800 }, { "epoch": 3.772959666729786, "grad_norm": 0.03674807399511337, "learning_rate": 7.545919333459573e-05, "loss": 0.102, "step": 39850 }, { "epoch": 3.777693618632835, "grad_norm": 0.0404290035367012, "learning_rate": 7.55538723726567e-05, "loss": 0.1015, "step": 39900 }, { "epoch": 3.7824275705358836, "grad_norm": 0.04039391875267029, "learning_rate": 7.564855141071767e-05, "loss": 0.1018, "step": 39950 }, { "epoch": 3.787161522438932, "grad_norm": 0.03962074965238571, "learning_rate": 7.574323044877864e-05, "loss": 0.1016, "step": 40000 }, { "epoch": 3.787161522438932, "eval_avg_Novelty": 0.9226878387377073, "eval_avg_Uniqueness": 0.9989421639284115, "eval_avg_Validity": 0.9760400000000001, "eval_avg_Validity * Uniqueness": 0.975, "eval_avg_shape_similarity": 0.6474953261084018, "eval_avg_tanimoto_similarity": 0.11961943966388898, "eval_loss": 0.09853093326091766, "eval_max_shape_similarity": 0.7820818646280561, "eval_max_tanimoto_similarity": 0.22766150979431848, "eval_runtime": 652.0805, "eval_samples_per_second": 1.534, "eval_steps_per_second": 0.192, "step": 40000 }, { "epoch": 3.7918954743419806, "grad_norm": 0.038633279502391815, "learning_rate": 7.583790948683963e-05, "loss": 0.102, "step": 40050 }, { "epoch": 3.7966294262450293, "grad_norm": 0.03759394586086273, "learning_rate": 7.59325885249006e-05, "loss": 0.1015, "step": 40100 }, { "epoch": 3.801363378148078, "grad_norm": 0.03972230479121208, "learning_rate": 7.602726756296157e-05, "loss": 0.1016, "step": 40150 }, { "epoch": 3.8060973300511267, "grad_norm": 0.03572414442896843, "learning_rate": 7.612194660102254e-05, "loss": 0.1015, "step": 40200 }, { "epoch": 3.8108312819541754, "grad_norm": 0.038658082485198975, "learning_rate": 7.62166256390835e-05, "loss": 0.1019, "step": 40250 }, { "epoch": 3.815565233857224, "grad_norm": 0.03854553773999214, "learning_rate": 7.631130467714448e-05, "loss": 0.1019, "step": 40300 }, { "epoch": 3.820299185760273, "grad_norm": 0.039349865168333054, "learning_rate": 7.640598371520546e-05, "loss": 0.1017, "step": 40350 }, { "epoch": 3.825033137663321, "grad_norm": 0.03668222576379776, "learning_rate": 7.650066275326643e-05, "loss": 0.1014, "step": 40400 }, { "epoch": 3.82976708956637, "grad_norm": 0.03484660014510155, "learning_rate": 7.65953417913274e-05, "loss": 0.1019, "step": 40450 }, { "epoch": 3.8345010414694185, "grad_norm": 0.04286229610443115, "learning_rate": 7.669002082938837e-05, "loss": 0.1014, "step": 40500 }, { "epoch": 3.839234993372467, "grad_norm": 0.0391199067234993, "learning_rate": 7.678469986744936e-05, "loss": 0.1008, "step": 40550 }, { "epoch": 3.843968945275516, "grad_norm": 0.03881996497511864, "learning_rate": 7.687937890551033e-05, "loss": 0.1016, "step": 40600 }, { "epoch": 3.8487028971785646, "grad_norm": 0.039897311478853226, "learning_rate": 7.69740579435713e-05, "loss": 0.1017, "step": 40650 }, { "epoch": 3.8534368490816133, "grad_norm": 0.039969656616449356, "learning_rate": 7.706873698163227e-05, "loss": 0.1015, "step": 40700 }, { "epoch": 3.858170800984662, "grad_norm": 0.039617013186216354, "learning_rate": 7.716341601969324e-05, "loss": 0.1016, "step": 40750 }, { "epoch": 3.8629047528877107, "grad_norm": 0.0386243611574173, "learning_rate": 7.725809505775421e-05, "loss": 0.1011, "step": 40800 }, { "epoch": 3.8676387047907594, "grad_norm": 0.03873263671994209, "learning_rate": 7.73527740958152e-05, "loss": 0.1019, "step": 40850 }, { "epoch": 3.872372656693808, "grad_norm": 0.03801700845360756, "learning_rate": 7.744745313387617e-05, "loss": 0.1013, "step": 40900 }, { "epoch": 3.877106608596857, "grad_norm": 0.0396452322602272, "learning_rate": 7.754213217193713e-05, "loss": 0.1016, "step": 40950 }, { "epoch": 3.8818405604999056, "grad_norm": 0.03724365681409836, "learning_rate": 7.76368112099981e-05, "loss": 0.1014, "step": 41000 }, { "epoch": 3.8865745124029543, "grad_norm": 0.037431150674819946, "learning_rate": 7.773149024805909e-05, "loss": 0.1011, "step": 41050 }, { "epoch": 3.8913084643060025, "grad_norm": 0.03760514408349991, "learning_rate": 7.782616928612006e-05, "loss": 0.101, "step": 41100 }, { "epoch": 3.8960424162090512, "grad_norm": 0.03575977310538292, "learning_rate": 7.792084832418103e-05, "loss": 0.1012, "step": 41150 }, { "epoch": 3.9007763681121, "grad_norm": 0.0383744090795517, "learning_rate": 7.8015527362242e-05, "loss": 0.1013, "step": 41200 }, { "epoch": 3.9055103200151486, "grad_norm": 0.03642750531435013, "learning_rate": 7.811020640030297e-05, "loss": 0.1011, "step": 41250 }, { "epoch": 3.9102442719181973, "grad_norm": 0.038256481289863586, "learning_rate": 7.820488543836394e-05, "loss": 0.1014, "step": 41300 }, { "epoch": 3.914978223821246, "grad_norm": 0.04095185920596123, "learning_rate": 7.829956447642493e-05, "loss": 0.1011, "step": 41350 }, { "epoch": 3.9197121757242948, "grad_norm": 0.035624414682388306, "learning_rate": 7.83942435144859e-05, "loss": 0.1011, "step": 41400 }, { "epoch": 3.9244461276273435, "grad_norm": 0.03771055489778519, "learning_rate": 7.848892255254687e-05, "loss": 0.101, "step": 41450 }, { "epoch": 3.9291800795303917, "grad_norm": 0.038093630224466324, "learning_rate": 7.858360159060784e-05, "loss": 0.1011, "step": 41500 }, { "epoch": 3.9339140314334404, "grad_norm": 0.03636273741722107, "learning_rate": 7.867828062866882e-05, "loss": 0.1013, "step": 41550 }, { "epoch": 3.938647983336489, "grad_norm": 0.038213059306144714, "learning_rate": 7.87729596667298e-05, "loss": 0.1008, "step": 41600 }, { "epoch": 3.943381935239538, "grad_norm": 0.036463413387537, "learning_rate": 7.886763870479076e-05, "loss": 0.1008, "step": 41650 }, { "epoch": 3.9481158871425865, "grad_norm": 0.038543641567230225, "learning_rate": 7.896231774285173e-05, "loss": 0.101, "step": 41700 }, { "epoch": 3.9528498390456352, "grad_norm": 0.03786046802997589, "learning_rate": 7.90569967809127e-05, "loss": 0.1012, "step": 41750 }, { "epoch": 3.957583790948684, "grad_norm": 0.039828356355428696, "learning_rate": 7.915167581897367e-05, "loss": 0.1009, "step": 41800 }, { "epoch": 3.9623177428517327, "grad_norm": 0.03738326579332352, "learning_rate": 7.924635485703466e-05, "loss": 0.1007, "step": 41850 }, { "epoch": 3.9670516947547814, "grad_norm": 0.040152207016944885, "learning_rate": 7.934103389509563e-05, "loss": 0.1008, "step": 41900 }, { "epoch": 3.97178564665783, "grad_norm": 0.040721211582422256, "learning_rate": 7.94357129331566e-05, "loss": 0.101, "step": 41950 }, { "epoch": 3.9765195985608788, "grad_norm": 0.049333058297634125, "learning_rate": 7.953039197121757e-05, "loss": 0.1008, "step": 42000 }, { "epoch": 3.9812535504639275, "grad_norm": 0.03547980636358261, "learning_rate": 7.962507100927855e-05, "loss": 0.1006, "step": 42050 }, { "epoch": 3.985987502366976, "grad_norm": 0.040938351303339005, "learning_rate": 7.971975004733953e-05, "loss": 0.1015, "step": 42100 }, { "epoch": 3.990721454270025, "grad_norm": 0.03636736050248146, "learning_rate": 7.98144290854005e-05, "loss": 0.101, "step": 42150 }, { "epoch": 3.995455406173073, "grad_norm": 0.03856577351689339, "learning_rate": 7.990910812346147e-05, "loss": 0.1008, "step": 42200 }, { "epoch": 4.000189358076122, "grad_norm": 0.03996674343943596, "learning_rate": 8.000378716152245e-05, "loss": 0.1004, "step": 42250 }, { "epoch": 4.004923309979171, "grad_norm": 0.03916902467608452, "learning_rate": 8.00984661995834e-05, "loss": 0.0997, "step": 42300 }, { "epoch": 4.00965726188222, "grad_norm": 0.03755635768175125, "learning_rate": 8.019314523764439e-05, "loss": 0.1, "step": 42350 }, { "epoch": 4.0143912137852675, "grad_norm": 0.0371486097574234, "learning_rate": 8.028782427570536e-05, "loss": 0.1001, "step": 42400 }, { "epoch": 4.019125165688316, "grad_norm": 0.04406855255365372, "learning_rate": 8.038250331376633e-05, "loss": 0.0998, "step": 42450 }, { "epoch": 4.023859117591365, "grad_norm": 0.03880367428064346, "learning_rate": 8.04771823518273e-05, "loss": 0.0998, "step": 42500 }, { "epoch": 4.028593069494414, "grad_norm": 0.036661989986896515, "learning_rate": 8.057186138988828e-05, "loss": 0.0998, "step": 42550 }, { "epoch": 4.033327021397462, "grad_norm": 0.040494538843631744, "learning_rate": 8.066654042794926e-05, "loss": 0.0999, "step": 42600 }, { "epoch": 4.038060973300511, "grad_norm": 0.03574744239449501, "learning_rate": 8.076121946601023e-05, "loss": 0.0997, "step": 42650 }, { "epoch": 4.04279492520356, "grad_norm": 0.03683926910161972, "learning_rate": 8.08558985040712e-05, "loss": 0.0997, "step": 42700 }, { "epoch": 4.0475288771066085, "grad_norm": 0.03929833322763443, "learning_rate": 8.095057754213218e-05, "loss": 0.1002, "step": 42750 }, { "epoch": 4.052262829009657, "grad_norm": 0.0405791811645031, "learning_rate": 8.104525658019315e-05, "loss": 0.1001, "step": 42800 }, { "epoch": 4.056996780912706, "grad_norm": 0.03638460114598274, "learning_rate": 8.113993561825412e-05, "loss": 0.1001, "step": 42850 }, { "epoch": 4.061730732815755, "grad_norm": 0.036397337913513184, "learning_rate": 8.12346146563151e-05, "loss": 0.1, "step": 42900 }, { "epoch": 4.066464684718803, "grad_norm": 0.038403160870075226, "learning_rate": 8.132929369437608e-05, "loss": 0.0997, "step": 42950 }, { "epoch": 4.071198636621852, "grad_norm": 0.03775173798203468, "learning_rate": 8.142397273243703e-05, "loss": 0.0998, "step": 43000 }, { "epoch": 4.075932588524901, "grad_norm": 0.037824083119630814, "learning_rate": 8.1518651770498e-05, "loss": 0.1001, "step": 43050 }, { "epoch": 4.080666540427949, "grad_norm": 0.03827673941850662, "learning_rate": 8.161333080855899e-05, "loss": 0.1, "step": 43100 }, { "epoch": 4.085400492330998, "grad_norm": 0.03861463814973831, "learning_rate": 8.170800984661996e-05, "loss": 0.1002, "step": 43150 }, { "epoch": 4.090134444234047, "grad_norm": 0.03785577788949013, "learning_rate": 8.180268888468094e-05, "loss": 0.0999, "step": 43200 }, { "epoch": 4.0948683961370955, "grad_norm": 0.03998493403196335, "learning_rate": 8.18973679227419e-05, "loss": 0.1001, "step": 43250 }, { "epoch": 4.099602348040144, "grad_norm": 0.038883011788129807, "learning_rate": 8.199204696080288e-05, "loss": 0.1, "step": 43300 }, { "epoch": 4.104336299943193, "grad_norm": 0.03717830777168274, "learning_rate": 8.208672599886385e-05, "loss": 0.0998, "step": 43350 }, { "epoch": 4.109070251846242, "grad_norm": 0.03720955550670624, "learning_rate": 8.218140503692484e-05, "loss": 0.0997, "step": 43400 }, { "epoch": 4.1138042037492895, "grad_norm": 0.039029452949762344, "learning_rate": 8.227608407498581e-05, "loss": 0.1001, "step": 43450 }, { "epoch": 4.118538155652338, "grad_norm": 0.03982334956526756, "learning_rate": 8.237076311304678e-05, "loss": 0.1001, "step": 43500 }, { "epoch": 4.123272107555387, "grad_norm": 0.037182848900556564, "learning_rate": 8.246544215110775e-05, "loss": 0.0994, "step": 43550 }, { "epoch": 4.128006059458436, "grad_norm": 0.038472454994916916, "learning_rate": 8.256012118916872e-05, "loss": 0.0996, "step": 43600 }, { "epoch": 4.132740011361484, "grad_norm": 0.036155592650175095, "learning_rate": 8.265480022722971e-05, "loss": 0.0997, "step": 43650 }, { "epoch": 4.137473963264533, "grad_norm": 0.0377940908074379, "learning_rate": 8.274947926529067e-05, "loss": 0.0998, "step": 43700 }, { "epoch": 4.142207915167582, "grad_norm": 0.038132261484861374, "learning_rate": 8.284415830335164e-05, "loss": 0.0999, "step": 43750 }, { "epoch": 4.14694186707063, "grad_norm": 0.036716487258672714, "learning_rate": 8.293883734141261e-05, "loss": 0.0993, "step": 43800 }, { "epoch": 4.151675818973679, "grad_norm": 0.03721918165683746, "learning_rate": 8.303351637947358e-05, "loss": 0.0995, "step": 43850 }, { "epoch": 4.156409770876728, "grad_norm": 0.03829026222229004, "learning_rate": 8.312819541753457e-05, "loss": 0.0988, "step": 43900 }, { "epoch": 4.1611437227797765, "grad_norm": 0.03711405396461487, "learning_rate": 8.322287445559554e-05, "loss": 0.0999, "step": 43950 }, { "epoch": 4.165877674682825, "grad_norm": 0.03883422911167145, "learning_rate": 8.331755349365651e-05, "loss": 0.0993, "step": 44000 }, { "epoch": 4.170611626585874, "grad_norm": 0.03839277848601341, "learning_rate": 8.341223253171748e-05, "loss": 0.1, "step": 44050 }, { "epoch": 4.175345578488923, "grad_norm": 0.04074393957853317, "learning_rate": 8.350691156977845e-05, "loss": 0.0993, "step": 44100 }, { "epoch": 4.180079530391971, "grad_norm": 0.035884976387023926, "learning_rate": 8.360159060783944e-05, "loss": 0.0996, "step": 44150 }, { "epoch": 4.18481348229502, "grad_norm": 0.037357885390520096, "learning_rate": 8.369626964590041e-05, "loss": 0.0996, "step": 44200 }, { "epoch": 4.189547434198069, "grad_norm": 0.039531122893095016, "learning_rate": 8.379094868396138e-05, "loss": 0.0995, "step": 44250 }, { "epoch": 4.1942813861011174, "grad_norm": 0.039943162351846695, "learning_rate": 8.388562772202235e-05, "loss": 0.0995, "step": 44300 }, { "epoch": 4.199015338004166, "grad_norm": 0.03837412968277931, "learning_rate": 8.398030676008332e-05, "loss": 0.0996, "step": 44350 }, { "epoch": 4.203749289907215, "grad_norm": 0.03773810714483261, "learning_rate": 8.40749857981443e-05, "loss": 0.0999, "step": 44400 }, { "epoch": 4.208483241810264, "grad_norm": 0.03661681339144707, "learning_rate": 8.416966483620527e-05, "loss": 0.0993, "step": 44450 }, { "epoch": 4.213217193713312, "grad_norm": 0.03856975957751274, "learning_rate": 8.426434387426624e-05, "loss": 0.0995, "step": 44500 }, { "epoch": 4.217951145616361, "grad_norm": 0.03821350261569023, "learning_rate": 8.435902291232721e-05, "loss": 0.0994, "step": 44550 }, { "epoch": 4.222685097519409, "grad_norm": 0.03691462427377701, "learning_rate": 8.445370195038818e-05, "loss": 0.0997, "step": 44600 }, { "epoch": 4.2274190494224575, "grad_norm": 0.03851409628987312, "learning_rate": 8.454838098844917e-05, "loss": 0.0994, "step": 44650 }, { "epoch": 4.232153001325506, "grad_norm": 0.03925706446170807, "learning_rate": 8.464306002651014e-05, "loss": 0.0996, "step": 44700 }, { "epoch": 4.236886953228555, "grad_norm": 0.03656602278351784, "learning_rate": 8.473773906457111e-05, "loss": 0.0994, "step": 44750 }, { "epoch": 4.241620905131604, "grad_norm": 0.03673594072461128, "learning_rate": 8.483241810263208e-05, "loss": 0.0996, "step": 44800 }, { "epoch": 4.246354857034652, "grad_norm": 0.03936460614204407, "learning_rate": 8.492709714069305e-05, "loss": 0.0995, "step": 44850 }, { "epoch": 4.251088808937701, "grad_norm": 0.04018360748887062, "learning_rate": 8.502177617875403e-05, "loss": 0.0995, "step": 44900 }, { "epoch": 4.25582276084075, "grad_norm": 0.036396607756614685, "learning_rate": 8.511645521681501e-05, "loss": 0.0993, "step": 44950 }, { "epoch": 4.260556712743798, "grad_norm": 0.03953791409730911, "learning_rate": 8.521113425487598e-05, "loss": 0.099, "step": 45000 }, { "epoch": 4.260556712743798, "eval_avg_Novelty": 0.9207896352465177, "eval_avg_Uniqueness": 0.9983147212835181, "eval_avg_Validity": 0.9798400000000002, "eval_avg_Validity * Uniqueness": 0.97818, "eval_avg_shape_similarity": 0.6461274641373779, "eval_avg_tanimoto_similarity": 0.12292001457281063, "eval_loss": 0.09625410288572311, "eval_max_shape_similarity": 0.7813576531646692, "eval_max_tanimoto_similarity": 0.23448971302060825, "eval_runtime": 656.5171, "eval_samples_per_second": 1.523, "eval_steps_per_second": 0.19, "step": 45000 }, { "epoch": 4.265290664646847, "grad_norm": 0.04085902124643326, "learning_rate": 8.530581329293694e-05, "loss": 0.0995, "step": 45050 }, { "epoch": 4.270024616549896, "grad_norm": 0.03843643143773079, "learning_rate": 8.540049233099791e-05, "loss": 0.0991, "step": 45100 }, { "epoch": 4.2747585684529446, "grad_norm": 0.03888886421918869, "learning_rate": 8.549517136905888e-05, "loss": 0.0993, "step": 45150 }, { "epoch": 4.279492520355993, "grad_norm": 0.037536703050136566, "learning_rate": 8.558985040711987e-05, "loss": 0.0995, "step": 45200 }, { "epoch": 4.284226472259042, "grad_norm": 0.03692054748535156, "learning_rate": 8.568452944518084e-05, "loss": 0.0992, "step": 45250 }, { "epoch": 4.288960424162091, "grad_norm": 0.03934571519494057, "learning_rate": 8.577920848324181e-05, "loss": 0.099, "step": 45300 }, { "epoch": 4.293694376065139, "grad_norm": 0.03764067590236664, "learning_rate": 8.587388752130278e-05, "loss": 0.0995, "step": 45350 }, { "epoch": 4.298428327968188, "grad_norm": 0.03852942958474159, "learning_rate": 8.596856655936376e-05, "loss": 0.0997, "step": 45400 }, { "epoch": 4.303162279871237, "grad_norm": 0.037985410541296005, "learning_rate": 8.606324559742474e-05, "loss": 0.0993, "step": 45450 }, { "epoch": 4.3078962317742855, "grad_norm": 0.037473950535058975, "learning_rate": 8.615792463548571e-05, "loss": 0.0995, "step": 45500 }, { "epoch": 4.312630183677334, "grad_norm": 0.03673605993390083, "learning_rate": 8.625260367354668e-05, "loss": 0.0991, "step": 45550 }, { "epoch": 4.317364135580383, "grad_norm": 0.041140515357255936, "learning_rate": 8.634728271160766e-05, "loss": 0.0987, "step": 45600 }, { "epoch": 4.322098087483431, "grad_norm": 0.03743097186088562, "learning_rate": 8.644196174966863e-05, "loss": 0.0988, "step": 45650 }, { "epoch": 4.326832039386479, "grad_norm": 0.03748628869652748, "learning_rate": 8.65366407877296e-05, "loss": 0.0992, "step": 45700 }, { "epoch": 4.331565991289528, "grad_norm": 0.036360226571559906, "learning_rate": 8.663131982579057e-05, "loss": 0.0991, "step": 45750 }, { "epoch": 4.336299943192577, "grad_norm": 0.03908417001366615, "learning_rate": 8.672599886385154e-05, "loss": 0.0991, "step": 45800 }, { "epoch": 4.3410338950956255, "grad_norm": 0.03615870699286461, "learning_rate": 8.682067790191251e-05, "loss": 0.0991, "step": 45850 }, { "epoch": 4.345767846998674, "grad_norm": 0.03772658854722977, "learning_rate": 8.691535693997349e-05, "loss": 0.099, "step": 45900 }, { "epoch": 4.350501798901723, "grad_norm": 0.03557474911212921, "learning_rate": 8.701003597803447e-05, "loss": 0.0992, "step": 45950 }, { "epoch": 4.355235750804772, "grad_norm": 0.03817864879965782, "learning_rate": 8.710471501609544e-05, "loss": 0.0989, "step": 46000 }, { "epoch": 4.35996970270782, "grad_norm": 0.036462217569351196, "learning_rate": 8.719939405415641e-05, "loss": 0.0991, "step": 46050 }, { "epoch": 4.364703654610869, "grad_norm": 0.0376458615064621, "learning_rate": 8.729407309221739e-05, "loss": 0.0988, "step": 46100 }, { "epoch": 4.369437606513918, "grad_norm": 0.03706606104969978, "learning_rate": 8.738875213027836e-05, "loss": 0.0988, "step": 46150 }, { "epoch": 4.3741715584169665, "grad_norm": 0.035761892795562744, "learning_rate": 8.748343116833933e-05, "loss": 0.099, "step": 46200 }, { "epoch": 4.378905510320015, "grad_norm": 0.03790488839149475, "learning_rate": 8.757811020640031e-05, "loss": 0.0994, "step": 46250 }, { "epoch": 4.383639462223064, "grad_norm": 0.037352025508880615, "learning_rate": 8.767278924446129e-05, "loss": 0.0989, "step": 46300 }, { "epoch": 4.388373414126113, "grad_norm": 0.03564869984984398, "learning_rate": 8.776746828252226e-05, "loss": 0.099, "step": 46350 }, { "epoch": 4.393107366029161, "grad_norm": 0.036790188401937485, "learning_rate": 8.786214732058323e-05, "loss": 0.0995, "step": 46400 }, { "epoch": 4.39784131793221, "grad_norm": 0.03797242045402527, "learning_rate": 8.79568263586442e-05, "loss": 0.0988, "step": 46450 }, { "epoch": 4.402575269835259, "grad_norm": 0.03598082438111305, "learning_rate": 8.805150539670517e-05, "loss": 0.0991, "step": 46500 }, { "epoch": 4.407309221738307, "grad_norm": 0.037445828318595886, "learning_rate": 8.814618443476614e-05, "loss": 0.0991, "step": 46550 }, { "epoch": 4.412043173641356, "grad_norm": 0.03573952615261078, "learning_rate": 8.824086347282712e-05, "loss": 0.0991, "step": 46600 }, { "epoch": 4.416777125544405, "grad_norm": 0.03552262857556343, "learning_rate": 8.833554251088809e-05, "loss": 0.0988, "step": 46650 }, { "epoch": 4.4215110774474535, "grad_norm": 0.041295286267995834, "learning_rate": 8.843022154894906e-05, "loss": 0.0988, "step": 46700 }, { "epoch": 4.426245029350502, "grad_norm": 0.0360398031771183, "learning_rate": 8.852490058701004e-05, "loss": 0.0988, "step": 46750 }, { "epoch": 4.43097898125355, "grad_norm": 0.03859206661581993, "learning_rate": 8.861957962507102e-05, "loss": 0.0987, "step": 46800 }, { "epoch": 4.435712933156599, "grad_norm": 0.03936361148953438, "learning_rate": 8.871425866313199e-05, "loss": 0.0987, "step": 46850 }, { "epoch": 4.4404468850596475, "grad_norm": 0.038333188742399216, "learning_rate": 8.880893770119296e-05, "loss": 0.0988, "step": 46900 }, { "epoch": 4.445180836962696, "grad_norm": 0.03743773698806763, "learning_rate": 8.890361673925393e-05, "loss": 0.0986, "step": 46950 }, { "epoch": 4.449914788865745, "grad_norm": 0.03666481003165245, "learning_rate": 8.899829577731492e-05, "loss": 0.0994, "step": 47000 }, { "epoch": 4.454648740768794, "grad_norm": 0.04080701991915703, "learning_rate": 8.909297481537589e-05, "loss": 0.0987, "step": 47050 }, { "epoch": 4.459382692671842, "grad_norm": 0.040230780839920044, "learning_rate": 8.918765385343686e-05, "loss": 0.0986, "step": 47100 }, { "epoch": 4.464116644574891, "grad_norm": 0.03562913089990616, "learning_rate": 8.928233289149782e-05, "loss": 0.0985, "step": 47150 }, { "epoch": 4.46885059647794, "grad_norm": 0.037339966744184494, "learning_rate": 8.937701192955879e-05, "loss": 0.0993, "step": 47200 }, { "epoch": 4.473584548380988, "grad_norm": 0.03693251684308052, "learning_rate": 8.947169096761977e-05, "loss": 0.0987, "step": 47250 }, { "epoch": 4.478318500284037, "grad_norm": 0.03689587488770485, "learning_rate": 8.956637000568075e-05, "loss": 0.0983, "step": 47300 }, { "epoch": 4.483052452187086, "grad_norm": 0.038872845470905304, "learning_rate": 8.966104904374172e-05, "loss": 0.0983, "step": 47350 }, { "epoch": 4.4877864040901345, "grad_norm": 0.037845782935619354, "learning_rate": 8.975572808180269e-05, "loss": 0.0985, "step": 47400 }, { "epoch": 4.492520355993183, "grad_norm": 0.04281065613031387, "learning_rate": 8.985040711986366e-05, "loss": 0.0988, "step": 47450 }, { "epoch": 4.497254307896232, "grad_norm": 0.038189198821783066, "learning_rate": 8.994508615792465e-05, "loss": 0.0991, "step": 47500 }, { "epoch": 4.501988259799281, "grad_norm": 0.036202218383550644, "learning_rate": 9.003976519598562e-05, "loss": 0.0985, "step": 47550 }, { "epoch": 4.506722211702329, "grad_norm": 0.036108359694480896, "learning_rate": 9.013444423404659e-05, "loss": 0.0986, "step": 47600 }, { "epoch": 4.511456163605378, "grad_norm": 0.03607000410556793, "learning_rate": 9.022912327210756e-05, "loss": 0.098, "step": 47650 }, { "epoch": 4.516190115508427, "grad_norm": 0.03692813590168953, "learning_rate": 9.032380231016853e-05, "loss": 0.0989, "step": 47700 }, { "epoch": 4.5209240674114755, "grad_norm": 0.03955843672156334, "learning_rate": 9.04184813482295e-05, "loss": 0.0986, "step": 47750 }, { "epoch": 4.525658019314523, "grad_norm": 0.03572423383593559, "learning_rate": 9.051316038629048e-05, "loss": 0.0986, "step": 47800 }, { "epoch": 4.530391971217572, "grad_norm": 0.03548286110162735, "learning_rate": 9.060783942435145e-05, "loss": 0.0983, "step": 47850 }, { "epoch": 4.535125923120621, "grad_norm": 0.03632158413529396, "learning_rate": 9.070251846241242e-05, "loss": 0.098, "step": 47900 }, { "epoch": 4.539859875023669, "grad_norm": 0.038595959544181824, "learning_rate": 9.079719750047339e-05, "loss": 0.0984, "step": 47950 }, { "epoch": 4.544593826926718, "grad_norm": 0.036782607436180115, "learning_rate": 9.089187653853438e-05, "loss": 0.0985, "step": 48000 }, { "epoch": 4.549327778829767, "grad_norm": 0.03750421851873398, "learning_rate": 9.098655557659535e-05, "loss": 0.0979, "step": 48050 }, { "epoch": 4.5540617307328155, "grad_norm": 0.04241147264838219, "learning_rate": 9.108123461465632e-05, "loss": 0.0983, "step": 48100 }, { "epoch": 4.558795682635864, "grad_norm": 0.03757067024707794, "learning_rate": 9.117591365271729e-05, "loss": 0.0976, "step": 48150 }, { "epoch": 4.563529634538913, "grad_norm": 0.03861469030380249, "learning_rate": 9.127059269077826e-05, "loss": 0.0981, "step": 48200 }, { "epoch": 4.568263586441962, "grad_norm": 0.040240492671728134, "learning_rate": 9.136527172883924e-05, "loss": 0.0986, "step": 48250 }, { "epoch": 4.57299753834501, "grad_norm": 0.037303779274225235, "learning_rate": 9.145995076690022e-05, "loss": 0.0979, "step": 48300 }, { "epoch": 4.577731490248059, "grad_norm": 0.03572490066289902, "learning_rate": 9.155462980496119e-05, "loss": 0.0981, "step": 48350 }, { "epoch": 4.582465442151108, "grad_norm": 0.03554888814687729, "learning_rate": 9.164930884302216e-05, "loss": 0.0986, "step": 48400 }, { "epoch": 4.587199394054156, "grad_norm": 0.037291429936885834, "learning_rate": 9.174398788108314e-05, "loss": 0.0984, "step": 48450 }, { "epoch": 4.591933345957205, "grad_norm": 0.037429288029670715, "learning_rate": 9.183866691914411e-05, "loss": 0.098, "step": 48500 }, { "epoch": 4.596667297860254, "grad_norm": 0.04132581874728203, "learning_rate": 9.193334595720508e-05, "loss": 0.0982, "step": 48550 }, { "epoch": 4.601401249763303, "grad_norm": 0.034632276743650436, "learning_rate": 9.202802499526605e-05, "loss": 0.098, "step": 48600 }, { "epoch": 4.606135201666351, "grad_norm": 0.03640638291835785, "learning_rate": 9.212270403332702e-05, "loss": 0.0981, "step": 48650 }, { "epoch": 4.6108691535694, "grad_norm": 0.038743648678064346, "learning_rate": 9.2217383071388e-05, "loss": 0.0983, "step": 48700 }, { "epoch": 4.615603105472449, "grad_norm": 0.036123763769865036, "learning_rate": 9.231206210944897e-05, "loss": 0.0982, "step": 48750 }, { "epoch": 4.620337057375497, "grad_norm": 0.03711601719260216, "learning_rate": 9.240674114750995e-05, "loss": 0.0981, "step": 48800 }, { "epoch": 4.625071009278546, "grad_norm": 0.037450071424245834, "learning_rate": 9.250142018557092e-05, "loss": 0.098, "step": 48850 }, { "epoch": 4.629804961181595, "grad_norm": 0.03515220806002617, "learning_rate": 9.25960992236319e-05, "loss": 0.0982, "step": 48900 }, { "epoch": 4.6345389130846435, "grad_norm": 0.03540101274847984, "learning_rate": 9.269077826169287e-05, "loss": 0.0983, "step": 48950 }, { "epoch": 4.639272864987692, "grad_norm": 0.039368730038404465, "learning_rate": 9.278545729975384e-05, "loss": 0.0982, "step": 49000 }, { "epoch": 4.64400681689074, "grad_norm": 0.03669964522123337, "learning_rate": 9.288013633781482e-05, "loss": 0.098, "step": 49050 }, { "epoch": 4.648740768793789, "grad_norm": 0.03484177216887474, "learning_rate": 9.29748153758758e-05, "loss": 0.0984, "step": 49100 }, { "epoch": 4.653474720696837, "grad_norm": 0.03655405715107918, "learning_rate": 9.306949441393677e-05, "loss": 0.098, "step": 49150 }, { "epoch": 4.658208672599886, "grad_norm": 0.035984501242637634, "learning_rate": 9.316417345199772e-05, "loss": 0.098, "step": 49200 }, { "epoch": 4.662942624502935, "grad_norm": 0.037182096391916275, "learning_rate": 9.32588524900587e-05, "loss": 0.098, "step": 49250 }, { "epoch": 4.6676765764059835, "grad_norm": 0.0370551198720932, "learning_rate": 9.335353152811968e-05, "loss": 0.0981, "step": 49300 }, { "epoch": 4.672410528309032, "grad_norm": 0.0362834632396698, "learning_rate": 9.344821056618065e-05, "loss": 0.0979, "step": 49350 }, { "epoch": 4.677144480212081, "grad_norm": 0.036733757704496384, "learning_rate": 9.354288960424162e-05, "loss": 0.098, "step": 49400 }, { "epoch": 4.68187843211513, "grad_norm": 0.03494574502110481, "learning_rate": 9.36375686423026e-05, "loss": 0.0979, "step": 49450 }, { "epoch": 4.686612384018178, "grad_norm": 0.038267213851213455, "learning_rate": 9.373224768036357e-05, "loss": 0.0981, "step": 49500 }, { "epoch": 4.691346335921227, "grad_norm": 0.03788914531469345, "learning_rate": 9.382692671842455e-05, "loss": 0.0975, "step": 49550 }, { "epoch": 4.696080287824276, "grad_norm": 0.034728195518255234, "learning_rate": 9.392160575648552e-05, "loss": 0.0979, "step": 49600 }, { "epoch": 4.7008142397273245, "grad_norm": 0.034175220876932144, "learning_rate": 9.40162847945465e-05, "loss": 0.0977, "step": 49650 }, { "epoch": 4.705548191630373, "grad_norm": 0.039532605558633804, "learning_rate": 9.411096383260747e-05, "loss": 0.0978, "step": 49700 }, { "epoch": 4.710282143533422, "grad_norm": 0.03712610900402069, "learning_rate": 9.420564287066844e-05, "loss": 0.098, "step": 49750 }, { "epoch": 4.715016095436471, "grad_norm": 0.03624812513589859, "learning_rate": 9.430032190872941e-05, "loss": 0.0978, "step": 49800 }, { "epoch": 4.719750047339519, "grad_norm": 0.03595239669084549, "learning_rate": 9.43950009467904e-05, "loss": 0.0981, "step": 49850 }, { "epoch": 4.724483999242568, "grad_norm": 0.03547035530209541, "learning_rate": 9.448967998485135e-05, "loss": 0.0976, "step": 49900 }, { "epoch": 4.729217951145617, "grad_norm": 0.03854193910956383, "learning_rate": 9.458435902291233e-05, "loss": 0.0981, "step": 49950 }, { "epoch": 4.7339519030486645, "grad_norm": 0.034829623997211456, "learning_rate": 9.46790380609733e-05, "loss": 0.0977, "step": 50000 }, { "epoch": 4.7339519030486645, "eval_avg_Novelty": 0.9285976778322408, "eval_avg_Uniqueness": 0.9987138462958419, "eval_avg_Validity": 0.9796200000000002, "eval_avg_Validity * Uniqueness": 0.9783600000000001, "eval_avg_shape_similarity": 0.6431237330131653, "eval_avg_tanimoto_similarity": 0.12237594869293202, "eval_loss": 0.09490592777729034, "eval_max_shape_similarity": 0.781132810935201, "eval_max_tanimoto_similarity": 0.2403496490457565, "eval_runtime": 677.4789, "eval_samples_per_second": 1.476, "eval_steps_per_second": 0.185, "step": 50000 }, { "epoch": 4.738685854951713, "grad_norm": 0.037651799619197845, "learning_rate": 9.477371709903428e-05, "loss": 0.0978, "step": 50050 }, { "epoch": 4.743419806854762, "grad_norm": 0.03577278181910515, "learning_rate": 9.486839613709525e-05, "loss": 0.098, "step": 50100 }, { "epoch": 4.748153758757811, "grad_norm": 0.0383477583527565, "learning_rate": 9.496307517515623e-05, "loss": 0.0979, "step": 50150 }, { "epoch": 4.752887710660859, "grad_norm": 0.036911897361278534, "learning_rate": 9.50577542132172e-05, "loss": 0.0978, "step": 50200 }, { "epoch": 4.757621662563908, "grad_norm": 0.04318275675177574, "learning_rate": 9.515243325127817e-05, "loss": 0.0978, "step": 50250 }, { "epoch": 4.762355614466957, "grad_norm": 0.03758148103952408, "learning_rate": 9.524711228933914e-05, "loss": 0.0976, "step": 50300 }, { "epoch": 4.7670895663700055, "grad_norm": 0.03671209514141083, "learning_rate": 9.534179132740013e-05, "loss": 0.0978, "step": 50350 }, { "epoch": 4.771823518273054, "grad_norm": 0.034621331840753555, "learning_rate": 9.54364703654611e-05, "loss": 0.0977, "step": 50400 }, { "epoch": 4.776557470176103, "grad_norm": 0.03641234338283539, "learning_rate": 9.553114940352207e-05, "loss": 0.0979, "step": 50450 }, { "epoch": 4.781291422079152, "grad_norm": 0.03717217594385147, "learning_rate": 9.562582844158304e-05, "loss": 0.098, "step": 50500 }, { "epoch": 4.7860253739822, "grad_norm": 0.03981975466012955, "learning_rate": 9.572050747964401e-05, "loss": 0.0971, "step": 50550 }, { "epoch": 4.790759325885249, "grad_norm": 0.03720501437783241, "learning_rate": 9.581518651770498e-05, "loss": 0.0977, "step": 50600 }, { "epoch": 4.795493277788298, "grad_norm": 0.03959104046225548, "learning_rate": 9.590986555576596e-05, "loss": 0.0977, "step": 50650 }, { "epoch": 4.800227229691346, "grad_norm": 0.03608940541744232, "learning_rate": 9.600454459382693e-05, "loss": 0.0975, "step": 50700 }, { "epoch": 4.804961181594395, "grad_norm": 0.04487387463450432, "learning_rate": 9.60992236318879e-05, "loss": 0.0978, "step": 50750 }, { "epoch": 4.809695133497444, "grad_norm": 0.03681569918990135, "learning_rate": 9.619390266994887e-05, "loss": 0.0981, "step": 50800 }, { "epoch": 4.8144290854004925, "grad_norm": 0.03705891966819763, "learning_rate": 9.628858170800986e-05, "loss": 0.0983, "step": 50850 }, { "epoch": 4.819163037303541, "grad_norm": 0.038245417177677155, "learning_rate": 9.638326074607083e-05, "loss": 0.0979, "step": 50900 }, { "epoch": 4.82389698920659, "grad_norm": 0.035363707691431046, "learning_rate": 9.64779397841318e-05, "loss": 0.0974, "step": 50950 }, { "epoch": 4.828630941109639, "grad_norm": 0.042961250990629196, "learning_rate": 9.657261882219277e-05, "loss": 0.0974, "step": 51000 }, { "epoch": 4.833364893012687, "grad_norm": 0.03449193388223648, "learning_rate": 9.666729786025374e-05, "loss": 0.0975, "step": 51050 }, { "epoch": 4.838098844915736, "grad_norm": 0.037219054996967316, "learning_rate": 9.676197689831471e-05, "loss": 0.0977, "step": 51100 }, { "epoch": 4.842832796818785, "grad_norm": 0.03660314530134201, "learning_rate": 9.68566559363757e-05, "loss": 0.0979, "step": 51150 }, { "epoch": 4.8475667487218335, "grad_norm": 0.039321742951869965, "learning_rate": 9.695133497443667e-05, "loss": 0.0971, "step": 51200 }, { "epoch": 4.852300700624881, "grad_norm": 0.036660242825746536, "learning_rate": 9.704601401249763e-05, "loss": 0.097, "step": 51250 }, { "epoch": 4.85703465252793, "grad_norm": 0.036258816719055176, "learning_rate": 9.71406930505586e-05, "loss": 0.0974, "step": 51300 }, { "epoch": 4.861768604430979, "grad_norm": 0.03647824749350548, "learning_rate": 9.723537208861959e-05, "loss": 0.0973, "step": 51350 }, { "epoch": 4.866502556334027, "grad_norm": 0.03534436225891113, "learning_rate": 9.733005112668056e-05, "loss": 0.0974, "step": 51400 }, { "epoch": 4.871236508237076, "grad_norm": 0.03962954878807068, "learning_rate": 9.742473016474153e-05, "loss": 0.0972, "step": 51450 }, { "epoch": 4.875970460140125, "grad_norm": 0.03750576823949814, "learning_rate": 9.75194092028025e-05, "loss": 0.0974, "step": 51500 }, { "epoch": 4.8807044120431735, "grad_norm": 0.0349050834774971, "learning_rate": 9.761408824086347e-05, "loss": 0.0976, "step": 51550 }, { "epoch": 4.885438363946222, "grad_norm": 0.03524594381451607, "learning_rate": 9.770876727892444e-05, "loss": 0.0973, "step": 51600 }, { "epoch": 4.890172315849271, "grad_norm": 0.03648676350712776, "learning_rate": 9.780344631698543e-05, "loss": 0.0972, "step": 51650 }, { "epoch": 4.89490626775232, "grad_norm": 0.03571166470646858, "learning_rate": 9.78981253550464e-05, "loss": 0.0976, "step": 51700 }, { "epoch": 4.899640219655368, "grad_norm": 0.035625435411930084, "learning_rate": 9.799280439310737e-05, "loss": 0.0975, "step": 51750 }, { "epoch": 4.904374171558417, "grad_norm": 0.03537541255354881, "learning_rate": 9.808748343116834e-05, "loss": 0.0978, "step": 51800 }, { "epoch": 4.909108123461466, "grad_norm": 0.04133366420865059, "learning_rate": 9.818216246922932e-05, "loss": 0.0972, "step": 51850 }, { "epoch": 4.9138420753645145, "grad_norm": 0.0347682386636734, "learning_rate": 9.82768415072903e-05, "loss": 0.0968, "step": 51900 }, { "epoch": 4.918576027267563, "grad_norm": 0.036490533500909805, "learning_rate": 9.837152054535126e-05, "loss": 0.0973, "step": 51950 }, { "epoch": 4.923309979170612, "grad_norm": 0.0356966033577919, "learning_rate": 9.846619958341223e-05, "loss": 0.097, "step": 52000 }, { "epoch": 4.928043931073661, "grad_norm": 0.03447871282696724, "learning_rate": 9.85608786214732e-05, "loss": 0.0973, "step": 52050 }, { "epoch": 4.932777882976709, "grad_norm": 0.0363909974694252, "learning_rate": 9.865555765953417e-05, "loss": 0.0974, "step": 52100 }, { "epoch": 4.937511834879758, "grad_norm": 0.037559058517217636, "learning_rate": 9.875023669759516e-05, "loss": 0.097, "step": 52150 }, { "epoch": 4.942245786782806, "grad_norm": 0.035736389458179474, "learning_rate": 9.884491573565613e-05, "loss": 0.0969, "step": 52200 }, { "epoch": 4.9469797386858545, "grad_norm": 0.035760655999183655, "learning_rate": 9.89395947737171e-05, "loss": 0.0973, "step": 52250 }, { "epoch": 4.951713690588903, "grad_norm": 0.035213224589824677, "learning_rate": 9.903427381177807e-05, "loss": 0.0974, "step": 52300 }, { "epoch": 4.956447642491952, "grad_norm": 0.03669024631381035, "learning_rate": 9.912895284983905e-05, "loss": 0.0966, "step": 52350 }, { "epoch": 4.961181594395001, "grad_norm": 0.036336660385131836, "learning_rate": 9.922363188790003e-05, "loss": 0.0968, "step": 52400 }, { "epoch": 4.965915546298049, "grad_norm": 0.03537369146943092, "learning_rate": 9.9318310925961e-05, "loss": 0.0975, "step": 52450 }, { "epoch": 4.970649498201098, "grad_norm": 0.03508752956986427, "learning_rate": 9.941298996402198e-05, "loss": 0.0971, "step": 52500 }, { "epoch": 4.975383450104147, "grad_norm": 0.03738775849342346, "learning_rate": 9.950766900208295e-05, "loss": 0.0973, "step": 52550 }, { "epoch": 4.980117402007195, "grad_norm": 0.03973178192973137, "learning_rate": 9.960234804014392e-05, "loss": 0.0966, "step": 52600 }, { "epoch": 4.984851353910244, "grad_norm": 0.03709213063120842, "learning_rate": 9.969702707820489e-05, "loss": 0.0972, "step": 52650 }, { "epoch": 4.989585305813293, "grad_norm": 0.03688298165798187, "learning_rate": 9.979170611626586e-05, "loss": 0.0967, "step": 52700 }, { "epoch": 4.9943192577163416, "grad_norm": 0.038450900465250015, "learning_rate": 9.988638515432683e-05, "loss": 0.0968, "step": 52750 }, { "epoch": 4.99905320961939, "grad_norm": 0.036808960139751434, "learning_rate": 9.99810641923878e-05, "loss": 0.0973, "step": 52800 }, { "epoch": 5.003787161522439, "grad_norm": 0.03576487675309181, "learning_rate": 9.99915840855057e-05, "loss": 0.0962, "step": 52850 }, { "epoch": 5.008521113425488, "grad_norm": 0.0346989743411541, "learning_rate": 9.99810641923878e-05, "loss": 0.0961, "step": 52900 }, { "epoch": 5.013255065328536, "grad_norm": 0.03542923182249069, "learning_rate": 9.997054429926991e-05, "loss": 0.096, "step": 52950 }, { "epoch": 5.017989017231585, "grad_norm": 0.037523116916418076, "learning_rate": 9.996002440615204e-05, "loss": 0.0962, "step": 53000 }, { "epoch": 5.022722969134634, "grad_norm": 0.036531001329422, "learning_rate": 9.994950451303415e-05, "loss": 0.0963, "step": 53050 }, { "epoch": 5.0274569210376825, "grad_norm": 0.03574042022228241, "learning_rate": 9.993898461991627e-05, "loss": 0.0966, "step": 53100 }, { "epoch": 5.032190872940731, "grad_norm": 0.03521886095404625, "learning_rate": 9.992846472679838e-05, "loss": 0.0964, "step": 53150 }, { "epoch": 5.03692482484378, "grad_norm": 0.03522583097219467, "learning_rate": 9.99179448336805e-05, "loss": 0.0958, "step": 53200 }, { "epoch": 5.041658776746829, "grad_norm": 0.035420287400484085, "learning_rate": 9.990742494056261e-05, "loss": 0.0959, "step": 53250 }, { "epoch": 5.046392728649877, "grad_norm": 0.03871430456638336, "learning_rate": 9.989690504744472e-05, "loss": 0.0962, "step": 53300 }, { "epoch": 5.051126680552926, "grad_norm": 0.03674645721912384, "learning_rate": 9.988638515432683e-05, "loss": 0.0968, "step": 53350 }, { "epoch": 5.055860632455974, "grad_norm": 0.03599349036812782, "learning_rate": 9.987586526120896e-05, "loss": 0.096, "step": 53400 }, { "epoch": 5.0605945843590225, "grad_norm": 0.03730248659849167, "learning_rate": 9.986534536809107e-05, "loss": 0.0965, "step": 53450 }, { "epoch": 5.065328536262071, "grad_norm": 0.0355687290430069, "learning_rate": 9.985482547497318e-05, "loss": 0.0964, "step": 53500 }, { "epoch": 5.07006248816512, "grad_norm": 0.03923194482922554, "learning_rate": 9.984430558185529e-05, "loss": 0.0957, "step": 53550 }, { "epoch": 5.074796440068169, "grad_norm": 0.034521616995334625, "learning_rate": 9.98337856887374e-05, "loss": 0.0961, "step": 53600 }, { "epoch": 5.079530391971217, "grad_norm": 0.03838438540697098, "learning_rate": 9.982326579561952e-05, "loss": 0.0963, "step": 53650 }, { "epoch": 5.084264343874266, "grad_norm": 0.03519509360194206, "learning_rate": 9.981274590250164e-05, "loss": 0.0964, "step": 53700 }, { "epoch": 5.088998295777315, "grad_norm": 0.03953928127884865, "learning_rate": 9.980222600938375e-05, "loss": 0.0964, "step": 53750 }, { "epoch": 5.0937322476803635, "grad_norm": 0.036001402884721756, "learning_rate": 9.979170611626586e-05, "loss": 0.0965, "step": 53800 }, { "epoch": 5.098466199583412, "grad_norm": 0.03870173543691635, "learning_rate": 9.978118622314799e-05, "loss": 0.0961, "step": 53850 }, { "epoch": 5.103200151486461, "grad_norm": 0.03728402778506279, "learning_rate": 9.97706663300301e-05, "loss": 0.0962, "step": 53900 }, { "epoch": 5.10793410338951, "grad_norm": 0.040172070264816284, "learning_rate": 9.97601464369122e-05, "loss": 0.0958, "step": 53950 }, { "epoch": 5.112668055292558, "grad_norm": 0.03771313652396202, "learning_rate": 9.974962654379431e-05, "loss": 0.0961, "step": 54000 }, { "epoch": 5.117402007195607, "grad_norm": 0.03511854633688927, "learning_rate": 9.973910665067644e-05, "loss": 0.0958, "step": 54050 }, { "epoch": 5.122135959098656, "grad_norm": 0.035793181508779526, "learning_rate": 9.972858675755855e-05, "loss": 0.0966, "step": 54100 }, { "epoch": 5.126869911001704, "grad_norm": 0.037628572434186935, "learning_rate": 9.971806686444066e-05, "loss": 0.0961, "step": 54150 }, { "epoch": 5.131603862904753, "grad_norm": 0.03644565865397453, "learning_rate": 9.970754697132278e-05, "loss": 0.0965, "step": 54200 }, { "epoch": 5.136337814807802, "grad_norm": 0.0388401560485363, "learning_rate": 9.969702707820489e-05, "loss": 0.0959, "step": 54250 }, { "epoch": 5.1410717667108505, "grad_norm": 0.03713298216462135, "learning_rate": 9.968650718508701e-05, "loss": 0.0961, "step": 54300 }, { "epoch": 5.145805718613899, "grad_norm": 0.038188643753528595, "learning_rate": 9.967598729196912e-05, "loss": 0.0961, "step": 54350 }, { "epoch": 5.150539670516948, "grad_norm": 0.037610944360494614, "learning_rate": 9.966546739885123e-05, "loss": 0.0961, "step": 54400 }, { "epoch": 5.155273622419996, "grad_norm": 0.040720026940107346, "learning_rate": 9.965494750573334e-05, "loss": 0.0964, "step": 54450 }, { "epoch": 5.1600075743230445, "grad_norm": 0.03747410699725151, "learning_rate": 9.964442761261547e-05, "loss": 0.0963, "step": 54500 }, { "epoch": 5.164741526226093, "grad_norm": 0.03645683452486992, "learning_rate": 9.963390771949758e-05, "loss": 0.096, "step": 54550 }, { "epoch": 5.169475478129142, "grad_norm": 0.03757008910179138, "learning_rate": 9.962338782637969e-05, "loss": 0.096, "step": 54600 }, { "epoch": 5.174209430032191, "grad_norm": 0.03507355973124504, "learning_rate": 9.96128679332618e-05, "loss": 0.0962, "step": 54650 }, { "epoch": 5.178943381935239, "grad_norm": 0.03480249270796776, "learning_rate": 9.960234804014392e-05, "loss": 0.0959, "step": 54700 }, { "epoch": 5.183677333838288, "grad_norm": 0.036672454327344894, "learning_rate": 9.959182814702603e-05, "loss": 0.096, "step": 54750 }, { "epoch": 5.188411285741337, "grad_norm": 0.03573985397815704, "learning_rate": 9.958130825390815e-05, "loss": 0.096, "step": 54800 }, { "epoch": 5.193145237644385, "grad_norm": 0.035176150500774384, "learning_rate": 9.957078836079026e-05, "loss": 0.0957, "step": 54850 }, { "epoch": 5.197879189547434, "grad_norm": 0.037334468215703964, "learning_rate": 9.956026846767237e-05, "loss": 0.0963, "step": 54900 }, { "epoch": 5.202613141450483, "grad_norm": 0.035345256328582764, "learning_rate": 9.95497485745545e-05, "loss": 0.096, "step": 54950 }, { "epoch": 5.2073470933535315, "grad_norm": 0.037353113293647766, "learning_rate": 9.95392286814366e-05, "loss": 0.096, "step": 55000 }, { "epoch": 5.2073470933535315, "eval_avg_Novelty": 0.9112400610847579, "eval_avg_Uniqueness": 0.9963930934186165, "eval_avg_Validity": 0.9791400000000001, "eval_avg_Validity * Uniqueness": 0.9756000000000001, "eval_avg_shape_similarity": 0.6537887690327031, "eval_avg_tanimoto_similarity": 0.12433340854363582, "eval_loss": 0.09319646656513214, "eval_max_shape_similarity": 0.78873664607535, "eval_max_tanimoto_similarity": 0.24790067524264947, "eval_runtime": 652.8355, "eval_samples_per_second": 1.532, "eval_steps_per_second": 0.191, "step": 55000 }, { "epoch": 5.21208104525658, "grad_norm": 0.03865346685051918, "learning_rate": 9.952870878831871e-05, "loss": 0.0958, "step": 55050 }, { "epoch": 5.216814997159629, "grad_norm": 0.03658125177025795, "learning_rate": 9.951818889520082e-05, "loss": 0.0955, "step": 55100 }, { "epoch": 5.221548949062678, "grad_norm": 0.03416570648550987, "learning_rate": 9.950766900208295e-05, "loss": 0.0956, "step": 55150 }, { "epoch": 5.226282900965726, "grad_norm": 0.03546956181526184, "learning_rate": 9.949714910896506e-05, "loss": 0.0959, "step": 55200 }, { "epoch": 5.231016852868775, "grad_norm": 0.03561369329690933, "learning_rate": 9.948662921584717e-05, "loss": 0.0957, "step": 55250 }, { "epoch": 5.235750804771824, "grad_norm": 0.03556162863969803, "learning_rate": 9.947610932272929e-05, "loss": 0.096, "step": 55300 }, { "epoch": 5.2404847566748725, "grad_norm": 0.03771819546818733, "learning_rate": 9.94655894296114e-05, "loss": 0.0957, "step": 55350 }, { "epoch": 5.245218708577921, "grad_norm": 0.03602156788110733, "learning_rate": 9.945506953649352e-05, "loss": 0.0959, "step": 55400 }, { "epoch": 5.24995266048097, "grad_norm": 0.03668416664004326, "learning_rate": 9.944454964337563e-05, "loss": 0.0955, "step": 55450 }, { "epoch": 5.254686612384019, "grad_norm": 0.0381082147359848, "learning_rate": 9.943402975025774e-05, "loss": 0.0959, "step": 55500 }, { "epoch": 5.259420564287067, "grad_norm": 0.038638610392808914, "learning_rate": 9.942350985713985e-05, "loss": 0.0961, "step": 55550 }, { "epoch": 5.264154516190115, "grad_norm": 0.037337563931941986, "learning_rate": 9.941298996402198e-05, "loss": 0.0956, "step": 55600 }, { "epoch": 5.268888468093164, "grad_norm": 0.03893661871552467, "learning_rate": 9.940247007090408e-05, "loss": 0.095, "step": 55650 }, { "epoch": 5.2736224199962125, "grad_norm": 0.035774655640125275, "learning_rate": 9.93919501777862e-05, "loss": 0.0958, "step": 55700 }, { "epoch": 5.278356371899261, "grad_norm": 0.03608899563550949, "learning_rate": 9.93814302846683e-05, "loss": 0.0956, "step": 55750 }, { "epoch": 5.28309032380231, "grad_norm": 0.03585672006011009, "learning_rate": 9.937091039155043e-05, "loss": 0.0958, "step": 55800 }, { "epoch": 5.287824275705359, "grad_norm": 0.03987923637032509, "learning_rate": 9.936039049843254e-05, "loss": 0.096, "step": 55850 }, { "epoch": 5.292558227608407, "grad_norm": 0.03474628925323486, "learning_rate": 9.934987060531466e-05, "loss": 0.0954, "step": 55900 }, { "epoch": 5.297292179511456, "grad_norm": 0.03607272356748581, "learning_rate": 9.933935071219677e-05, "loss": 0.0958, "step": 55950 }, { "epoch": 5.302026131414505, "grad_norm": 0.037720415741205215, "learning_rate": 9.932883081907888e-05, "loss": 0.0959, "step": 56000 }, { "epoch": 5.3067600833175534, "grad_norm": 0.035179175436496735, "learning_rate": 9.9318310925961e-05, "loss": 0.0954, "step": 56050 }, { "epoch": 5.311494035220602, "grad_norm": 0.03564290329813957, "learning_rate": 9.930779103284311e-05, "loss": 0.0958, "step": 56100 }, { "epoch": 5.316227987123651, "grad_norm": 0.04031457006931305, "learning_rate": 9.929727113972522e-05, "loss": 0.0957, "step": 56150 }, { "epoch": 5.3209619390267, "grad_norm": 0.03851078078150749, "learning_rate": 9.928675124660733e-05, "loss": 0.0955, "step": 56200 }, { "epoch": 5.325695890929748, "grad_norm": 0.035064030438661575, "learning_rate": 9.927623135348946e-05, "loss": 0.0952, "step": 56250 }, { "epoch": 5.330429842832797, "grad_norm": 0.0374138206243515, "learning_rate": 9.926571146037157e-05, "loss": 0.0954, "step": 56300 }, { "epoch": 5.335163794735846, "grad_norm": 0.03902303799986839, "learning_rate": 9.925519156725368e-05, "loss": 0.0957, "step": 56350 }, { "epoch": 5.339897746638894, "grad_norm": 0.03365495055913925, "learning_rate": 9.924467167413579e-05, "loss": 0.0952, "step": 56400 }, { "epoch": 5.344631698541943, "grad_norm": 0.03453604876995087, "learning_rate": 9.923415178101791e-05, "loss": 0.0955, "step": 56450 }, { "epoch": 5.349365650444992, "grad_norm": 0.03481459990143776, "learning_rate": 9.922363188790003e-05, "loss": 0.0958, "step": 56500 }, { "epoch": 5.3540996023480405, "grad_norm": 0.04142935201525688, "learning_rate": 9.921311199478214e-05, "loss": 0.0954, "step": 56550 }, { "epoch": 5.358833554251089, "grad_norm": 0.0375528484582901, "learning_rate": 9.920259210166425e-05, "loss": 0.0959, "step": 56600 }, { "epoch": 5.363567506154137, "grad_norm": 0.035932209342718124, "learning_rate": 9.919207220854636e-05, "loss": 0.0959, "step": 56650 }, { "epoch": 5.368301458057186, "grad_norm": 0.03580572456121445, "learning_rate": 9.918155231542848e-05, "loss": 0.0952, "step": 56700 }, { "epoch": 5.373035409960234, "grad_norm": 0.034367892891168594, "learning_rate": 9.91710324223106e-05, "loss": 0.0954, "step": 56750 }, { "epoch": 5.377769361863283, "grad_norm": 0.03635463863611221, "learning_rate": 9.91605125291927e-05, "loss": 0.0952, "step": 56800 }, { "epoch": 5.382503313766332, "grad_norm": 0.03563478961586952, "learning_rate": 9.914999263607481e-05, "loss": 0.0954, "step": 56850 }, { "epoch": 5.3872372656693805, "grad_norm": 0.03637177497148514, "learning_rate": 9.913947274295694e-05, "loss": 0.0954, "step": 56900 }, { "epoch": 5.391971217572429, "grad_norm": 0.03697085753083229, "learning_rate": 9.912895284983905e-05, "loss": 0.0953, "step": 56950 }, { "epoch": 5.396705169475478, "grad_norm": 0.03540223091840744, "learning_rate": 9.911843295672117e-05, "loss": 0.0953, "step": 57000 }, { "epoch": 5.401439121378527, "grad_norm": 0.03517520800232887, "learning_rate": 9.910791306360328e-05, "loss": 0.0956, "step": 57050 }, { "epoch": 5.406173073281575, "grad_norm": 0.03578934073448181, "learning_rate": 9.90973931704854e-05, "loss": 0.0954, "step": 57100 }, { "epoch": 5.410907025184624, "grad_norm": 0.038632508367300034, "learning_rate": 9.908687327736751e-05, "loss": 0.0955, "step": 57150 }, { "epoch": 5.415640977087673, "grad_norm": 0.03361600637435913, "learning_rate": 9.907635338424962e-05, "loss": 0.0952, "step": 57200 }, { "epoch": 5.4203749289907215, "grad_norm": 0.03485644981265068, "learning_rate": 9.906583349113173e-05, "loss": 0.0952, "step": 57250 }, { "epoch": 5.42510888089377, "grad_norm": 0.03443026542663574, "learning_rate": 9.905531359801384e-05, "loss": 0.0955, "step": 57300 }, { "epoch": 5.429842832796819, "grad_norm": 0.03858840838074684, "learning_rate": 9.904479370489597e-05, "loss": 0.0957, "step": 57350 }, { "epoch": 5.434576784699868, "grad_norm": 0.035092029720544815, "learning_rate": 9.903427381177807e-05, "loss": 0.0954, "step": 57400 }, { "epoch": 5.439310736602916, "grad_norm": 0.034723490476608276, "learning_rate": 9.902375391866018e-05, "loss": 0.0956, "step": 57450 }, { "epoch": 5.444044688505965, "grad_norm": 0.03532476723194122, "learning_rate": 9.90132340255423e-05, "loss": 0.0955, "step": 57500 }, { "epoch": 5.448778640409014, "grad_norm": 0.03487853705883026, "learning_rate": 9.900271413242442e-05, "loss": 0.0951, "step": 57550 }, { "epoch": 5.453512592312062, "grad_norm": 0.03627181798219681, "learning_rate": 9.899219423930654e-05, "loss": 0.0947, "step": 57600 }, { "epoch": 5.458246544215111, "grad_norm": 0.033669598400592804, "learning_rate": 9.898167434618865e-05, "loss": 0.095, "step": 57650 }, { "epoch": 5.46298049611816, "grad_norm": 0.03554969280958176, "learning_rate": 9.897115445307076e-05, "loss": 0.0949, "step": 57700 }, { "epoch": 5.4677144480212085, "grad_norm": 0.035570841282606125, "learning_rate": 9.896063455995288e-05, "loss": 0.0953, "step": 57750 }, { "epoch": 5.472448399924256, "grad_norm": 0.03467726707458496, "learning_rate": 9.8950114666835e-05, "loss": 0.0951, "step": 57800 }, { "epoch": 5.477182351827305, "grad_norm": 0.03424516320228577, "learning_rate": 9.89395947737171e-05, "loss": 0.0948, "step": 57850 }, { "epoch": 5.481916303730354, "grad_norm": 0.03643811121582985, "learning_rate": 9.892907488059921e-05, "loss": 0.0944, "step": 57900 }, { "epoch": 5.4866502556334025, "grad_norm": 0.035800591111183167, "learning_rate": 9.891855498748132e-05, "loss": 0.0949, "step": 57950 }, { "epoch": 5.491384207536451, "grad_norm": 0.036352310329675674, "learning_rate": 9.890803509436345e-05, "loss": 0.0949, "step": 58000 }, { "epoch": 5.4961181594395, "grad_norm": 0.03592763468623161, "learning_rate": 9.889751520124556e-05, "loss": 0.095, "step": 58050 }, { "epoch": 5.500852111342549, "grad_norm": 0.03596329689025879, "learning_rate": 9.888699530812768e-05, "loss": 0.0952, "step": 58100 }, { "epoch": 5.505586063245597, "grad_norm": 0.03602955862879753, "learning_rate": 9.887647541500979e-05, "loss": 0.0953, "step": 58150 }, { "epoch": 5.510320015148646, "grad_norm": 0.03643987327814102, "learning_rate": 9.886595552189191e-05, "loss": 0.0951, "step": 58200 }, { "epoch": 5.515053967051695, "grad_norm": 0.034178413450717926, "learning_rate": 9.885543562877402e-05, "loss": 0.0951, "step": 58250 }, { "epoch": 5.519787918954743, "grad_norm": 0.03692923113703728, "learning_rate": 9.884491573565613e-05, "loss": 0.0952, "step": 58300 }, { "epoch": 5.524521870857792, "grad_norm": 0.03439116105437279, "learning_rate": 9.883439584253824e-05, "loss": 0.0953, "step": 58350 }, { "epoch": 5.529255822760841, "grad_norm": 0.03670066222548485, "learning_rate": 9.882387594942036e-05, "loss": 0.0951, "step": 58400 }, { "epoch": 5.5339897746638895, "grad_norm": 0.03636355325579643, "learning_rate": 9.881335605630247e-05, "loss": 0.0947, "step": 58450 }, { "epoch": 5.538723726566938, "grad_norm": 0.0375286228954792, "learning_rate": 9.880283616318458e-05, "loss": 0.0949, "step": 58500 }, { "epoch": 5.543457678469987, "grad_norm": 0.03441520407795906, "learning_rate": 9.87923162700667e-05, "loss": 0.0949, "step": 58550 }, { "epoch": 5.548191630373036, "grad_norm": 0.03590315207839012, "learning_rate": 9.87817963769488e-05, "loss": 0.0951, "step": 58600 }, { "epoch": 5.552925582276084, "grad_norm": 0.03602468967437744, "learning_rate": 9.877127648383093e-05, "loss": 0.0948, "step": 58650 }, { "epoch": 5.557659534179133, "grad_norm": 0.03627222403883934, "learning_rate": 9.876075659071305e-05, "loss": 0.0948, "step": 58700 }, { "epoch": 5.562393486082182, "grad_norm": 0.034440044313669205, "learning_rate": 9.875023669759516e-05, "loss": 0.0952, "step": 58750 }, { "epoch": 5.56712743798523, "grad_norm": 0.03613743185997009, "learning_rate": 9.873971680447727e-05, "loss": 0.0947, "step": 58800 }, { "epoch": 5.571861389888278, "grad_norm": 0.034542642533779144, "learning_rate": 9.872919691135939e-05, "loss": 0.0952, "step": 58850 }, { "epoch": 5.576595341791327, "grad_norm": 0.03582314774394035, "learning_rate": 9.87186770182415e-05, "loss": 0.0949, "step": 58900 }, { "epoch": 5.581329293694376, "grad_norm": 0.03613406792283058, "learning_rate": 9.870815712512361e-05, "loss": 0.0947, "step": 58950 }, { "epoch": 5.586063245597424, "grad_norm": 0.0377240888774395, "learning_rate": 9.869763723200572e-05, "loss": 0.0948, "step": 59000 }, { "epoch": 5.590797197500473, "grad_norm": 0.03654707595705986, "learning_rate": 9.868711733888785e-05, "loss": 0.0951, "step": 59050 }, { "epoch": 5.595531149403522, "grad_norm": 0.03575611114501953, "learning_rate": 9.867659744576996e-05, "loss": 0.0952, "step": 59100 }, { "epoch": 5.6002651013065705, "grad_norm": 0.036001674830913544, "learning_rate": 9.866607755265206e-05, "loss": 0.095, "step": 59150 }, { "epoch": 5.604999053209619, "grad_norm": 0.03539767488837242, "learning_rate": 9.865555765953417e-05, "loss": 0.0954, "step": 59200 }, { "epoch": 5.609733005112668, "grad_norm": 0.03747439756989479, "learning_rate": 9.86450377664163e-05, "loss": 0.0954, "step": 59250 }, { "epoch": 5.614466957015717, "grad_norm": 0.03707078471779823, "learning_rate": 9.863451787329842e-05, "loss": 0.095, "step": 59300 }, { "epoch": 5.619200908918765, "grad_norm": 0.03536922112107277, "learning_rate": 9.862399798018053e-05, "loss": 0.0944, "step": 59350 }, { "epoch": 5.623934860821814, "grad_norm": 0.03590203449130058, "learning_rate": 9.861347808706264e-05, "loss": 0.0951, "step": 59400 }, { "epoch": 5.628668812724863, "grad_norm": 0.035881929099559784, "learning_rate": 9.860295819394475e-05, "loss": 0.0944, "step": 59450 }, { "epoch": 5.6334027646279115, "grad_norm": 0.03615003079175949, "learning_rate": 9.859243830082687e-05, "loss": 0.0949, "step": 59500 }, { "epoch": 5.63813671653096, "grad_norm": 0.03783503547310829, "learning_rate": 9.858191840770898e-05, "loss": 0.095, "step": 59550 }, { "epoch": 5.642870668434009, "grad_norm": 0.03715287148952484, "learning_rate": 9.85713985145911e-05, "loss": 0.0949, "step": 59600 }, { "epoch": 5.647604620337058, "grad_norm": 0.03591522201895714, "learning_rate": 9.85608786214732e-05, "loss": 0.0945, "step": 59650 }, { "epoch": 5.652338572240106, "grad_norm": 0.035936493426561356, "learning_rate": 9.855035872835533e-05, "loss": 0.0953, "step": 59700 }, { "epoch": 5.657072524143155, "grad_norm": 0.03523886576294899, "learning_rate": 9.853983883523744e-05, "loss": 0.0948, "step": 59750 }, { "epoch": 5.661806476046204, "grad_norm": 0.03869343921542168, "learning_rate": 9.852931894211956e-05, "loss": 0.0949, "step": 59800 }, { "epoch": 5.666540427949252, "grad_norm": 0.03828706219792366, "learning_rate": 9.851879904900167e-05, "loss": 0.0949, "step": 59850 }, { "epoch": 5.671274379852301, "grad_norm": 0.035350728780031204, "learning_rate": 9.850827915588378e-05, "loss": 0.0947, "step": 59900 }, { "epoch": 5.67600833175535, "grad_norm": 0.03337550535798073, "learning_rate": 9.84977592627659e-05, "loss": 0.0949, "step": 59950 }, { "epoch": 5.6807422836583985, "grad_norm": 0.037954945117235184, "learning_rate": 9.848723936964801e-05, "loss": 0.0951, "step": 60000 }, { "epoch": 5.6807422836583985, "eval_avg_Novelty": 0.9174438913176988, "eval_avg_Uniqueness": 0.9969765573731807, "eval_avg_Validity": 0.9838000000000001, "eval_avg_Validity * Uniqueness": 0.98082, "eval_avg_shape_similarity": 0.6518619487298606, "eval_avg_tanimoto_similarity": 0.12558506753887735, "eval_loss": 0.09184465557336807, "eval_max_shape_similarity": 0.7874318319882807, "eval_max_tanimoto_similarity": 0.2494003535639191, "eval_runtime": 647.1735, "eval_samples_per_second": 1.545, "eval_steps_per_second": 0.193, "step": 60000 }, { "epoch": 5.685476235561446, "grad_norm": 0.035638801753520966, "learning_rate": 9.847671947653012e-05, "loss": 0.0948, "step": 60050 }, { "epoch": 5.690210187464495, "grad_norm": 0.03631598502397537, "learning_rate": 9.846619958341223e-05, "loss": 0.0951, "step": 60100 }, { "epoch": 5.694944139367544, "grad_norm": 0.03441629931330681, "learning_rate": 9.845567969029435e-05, "loss": 0.0949, "step": 60150 }, { "epoch": 5.699678091270592, "grad_norm": 0.03495887666940689, "learning_rate": 9.844515979717646e-05, "loss": 0.0947, "step": 60200 }, { "epoch": 5.704412043173641, "grad_norm": 0.034584227949380875, "learning_rate": 9.843463990405857e-05, "loss": 0.0949, "step": 60250 }, { "epoch": 5.70914599507669, "grad_norm": 0.03566630929708481, "learning_rate": 9.842412001094068e-05, "loss": 0.0946, "step": 60300 }, { "epoch": 5.7138799469797386, "grad_norm": 0.03749362751841545, "learning_rate": 9.841360011782281e-05, "loss": 0.0943, "step": 60350 }, { "epoch": 5.718613898882787, "grad_norm": 0.03574097901582718, "learning_rate": 9.840308022470493e-05, "loss": 0.0948, "step": 60400 }, { "epoch": 5.723347850785836, "grad_norm": 0.03636256977915764, "learning_rate": 9.839256033158704e-05, "loss": 0.0946, "step": 60450 }, { "epoch": 5.728081802688885, "grad_norm": 0.035807374864816666, "learning_rate": 9.838204043846915e-05, "loss": 0.0945, "step": 60500 }, { "epoch": 5.732815754591933, "grad_norm": 0.037016596645116806, "learning_rate": 9.837152054535126e-05, "loss": 0.0949, "step": 60550 }, { "epoch": 5.737549706494982, "grad_norm": 0.035499367862939835, "learning_rate": 9.836100065223338e-05, "loss": 0.0943, "step": 60600 }, { "epoch": 5.742283658398031, "grad_norm": 0.03438430652022362, "learning_rate": 9.835048075911549e-05, "loss": 0.0947, "step": 60650 }, { "epoch": 5.7470176103010795, "grad_norm": 0.03663746640086174, "learning_rate": 9.83399608659976e-05, "loss": 0.0949, "step": 60700 }, { "epoch": 5.751751562204128, "grad_norm": 0.03428874537348747, "learning_rate": 9.832944097287971e-05, "loss": 0.0948, "step": 60750 }, { "epoch": 5.756485514107177, "grad_norm": 0.03529650717973709, "learning_rate": 9.831892107976184e-05, "loss": 0.0944, "step": 60800 }, { "epoch": 5.761219466010226, "grad_norm": 0.036381009966135025, "learning_rate": 9.830840118664395e-05, "loss": 0.0943, "step": 60850 }, { "epoch": 5.765953417913274, "grad_norm": 0.03530801832675934, "learning_rate": 9.829788129352606e-05, "loss": 0.0945, "step": 60900 }, { "epoch": 5.770687369816323, "grad_norm": 0.03435753658413887, "learning_rate": 9.828736140040818e-05, "loss": 0.0943, "step": 60950 }, { "epoch": 5.775421321719371, "grad_norm": 0.03685343638062477, "learning_rate": 9.82768415072903e-05, "loss": 0.0939, "step": 61000 }, { "epoch": 5.7801552736224195, "grad_norm": 0.03728092089295387, "learning_rate": 9.826632161417241e-05, "loss": 0.0945, "step": 61050 }, { "epoch": 5.784889225525468, "grad_norm": 0.038668036460876465, "learning_rate": 9.825580172105452e-05, "loss": 0.0943, "step": 61100 }, { "epoch": 5.789623177428517, "grad_norm": 0.03446240350604057, "learning_rate": 9.824528182793663e-05, "loss": 0.0942, "step": 61150 }, { "epoch": 5.794357129331566, "grad_norm": 0.0339445061981678, "learning_rate": 9.823476193481874e-05, "loss": 0.0943, "step": 61200 }, { "epoch": 5.799091081234614, "grad_norm": 0.034011855721473694, "learning_rate": 9.822424204170086e-05, "loss": 0.0951, "step": 61250 }, { "epoch": 5.803825033137663, "grad_norm": 0.034069012850522995, "learning_rate": 9.821372214858297e-05, "loss": 0.0944, "step": 61300 }, { "epoch": 5.808558985040712, "grad_norm": 0.033896591514348984, "learning_rate": 9.820320225546508e-05, "loss": 0.0946, "step": 61350 }, { "epoch": 5.8132929369437605, "grad_norm": 0.03604404255747795, "learning_rate": 9.819268236234719e-05, "loss": 0.0948, "step": 61400 }, { "epoch": 5.818026888846809, "grad_norm": 0.038383644074201584, "learning_rate": 9.818216246922932e-05, "loss": 0.0945, "step": 61450 }, { "epoch": 5.822760840749858, "grad_norm": 0.03565644845366478, "learning_rate": 9.817164257611144e-05, "loss": 0.0943, "step": 61500 }, { "epoch": 5.827494792652907, "grad_norm": 0.03476602956652641, "learning_rate": 9.816112268299355e-05, "loss": 0.0944, "step": 61550 }, { "epoch": 5.832228744555955, "grad_norm": 0.03844524547457695, "learning_rate": 9.815060278987566e-05, "loss": 0.094, "step": 61600 }, { "epoch": 5.836962696459004, "grad_norm": 0.037177376449108124, "learning_rate": 9.814008289675778e-05, "loss": 0.0939, "step": 61650 }, { "epoch": 5.841696648362053, "grad_norm": 0.03651494160294533, "learning_rate": 9.812956300363989e-05, "loss": 0.0943, "step": 61700 }, { "epoch": 5.846430600265101, "grad_norm": 0.03637689724564552, "learning_rate": 9.8119043110522e-05, "loss": 0.0944, "step": 61750 }, { "epoch": 5.85116455216815, "grad_norm": 0.034694839268922806, "learning_rate": 9.810852321740411e-05, "loss": 0.0947, "step": 61800 }, { "epoch": 5.855898504071199, "grad_norm": 0.03648953512310982, "learning_rate": 9.809800332428622e-05, "loss": 0.0945, "step": 61850 }, { "epoch": 5.8606324559742475, "grad_norm": 0.034912414848804474, "learning_rate": 9.808748343116834e-05, "loss": 0.0943, "step": 61900 }, { "epoch": 5.865366407877296, "grad_norm": 0.03429464250802994, "learning_rate": 9.807696353805045e-05, "loss": 0.0946, "step": 61950 }, { "epoch": 5.870100359780345, "grad_norm": 0.035839274525642395, "learning_rate": 9.806644364493256e-05, "loss": 0.0946, "step": 62000 }, { "epoch": 5.874834311683394, "grad_norm": 0.037390612065792084, "learning_rate": 9.805592375181469e-05, "loss": 0.0937, "step": 62050 }, { "epoch": 5.879568263586442, "grad_norm": 0.0336177684366703, "learning_rate": 9.804540385869681e-05, "loss": 0.094, "step": 62100 }, { "epoch": 5.884302215489491, "grad_norm": 0.0344357043504715, "learning_rate": 9.803488396557892e-05, "loss": 0.094, "step": 62150 }, { "epoch": 5.88903616739254, "grad_norm": 0.03689679875969887, "learning_rate": 9.802436407246103e-05, "loss": 0.0945, "step": 62200 }, { "epoch": 5.893770119295588, "grad_norm": 0.03606820106506348, "learning_rate": 9.801384417934314e-05, "loss": 0.0942, "step": 62250 }, { "epoch": 5.898504071198636, "grad_norm": 0.034963540732860565, "learning_rate": 9.800332428622526e-05, "loss": 0.094, "step": 62300 }, { "epoch": 5.903238023101685, "grad_norm": 0.03386862203478813, "learning_rate": 9.799280439310737e-05, "loss": 0.0937, "step": 62350 }, { "epoch": 5.907971975004734, "grad_norm": 0.03529763221740723, "learning_rate": 9.798228449998948e-05, "loss": 0.094, "step": 62400 }, { "epoch": 5.912705926907782, "grad_norm": 0.03336668014526367, "learning_rate": 9.797176460687159e-05, "loss": 0.0941, "step": 62450 }, { "epoch": 5.917439878810831, "grad_norm": 0.03638066351413727, "learning_rate": 9.79612447137537e-05, "loss": 0.0938, "step": 62500 }, { "epoch": 5.92217383071388, "grad_norm": 0.03988057002425194, "learning_rate": 9.795072482063583e-05, "loss": 0.0943, "step": 62550 }, { "epoch": 5.9269077826169285, "grad_norm": 0.03527170047163963, "learning_rate": 9.794020492751795e-05, "loss": 0.0946, "step": 62600 }, { "epoch": 5.931641734519977, "grad_norm": 0.03519098460674286, "learning_rate": 9.792968503440006e-05, "loss": 0.0943, "step": 62650 }, { "epoch": 5.936375686423026, "grad_norm": 0.03441783785820007, "learning_rate": 9.791916514128217e-05, "loss": 0.0943, "step": 62700 }, { "epoch": 5.941109638326075, "grad_norm": 0.03868987038731575, "learning_rate": 9.790864524816429e-05, "loss": 0.0942, "step": 62750 }, { "epoch": 5.945843590229123, "grad_norm": 0.03490089625120163, "learning_rate": 9.78981253550464e-05, "loss": 0.0938, "step": 62800 }, { "epoch": 5.950577542132172, "grad_norm": 0.03497420996427536, "learning_rate": 9.788760546192851e-05, "loss": 0.0945, "step": 62850 }, { "epoch": 5.955311494035221, "grad_norm": 0.03628557175397873, "learning_rate": 9.787708556881062e-05, "loss": 0.0939, "step": 62900 }, { "epoch": 5.9600454459382695, "grad_norm": 0.04042363166809082, "learning_rate": 9.786656567569274e-05, "loss": 0.0941, "step": 62950 }, { "epoch": 5.964779397841318, "grad_norm": 0.03656535968184471, "learning_rate": 9.785604578257485e-05, "loss": 0.094, "step": 63000 }, { "epoch": 5.969513349744367, "grad_norm": 0.03546047583222389, "learning_rate": 9.784552588945696e-05, "loss": 0.0945, "step": 63050 }, { "epoch": 5.974247301647416, "grad_norm": 0.03669369965791702, "learning_rate": 9.783500599633907e-05, "loss": 0.0937, "step": 63100 }, { "epoch": 5.978981253550464, "grad_norm": 0.034901876002550125, "learning_rate": 9.78244861032212e-05, "loss": 0.0943, "step": 63150 }, { "epoch": 5.983715205453512, "grad_norm": 0.0348551943898201, "learning_rate": 9.781396621010332e-05, "loss": 0.0937, "step": 63200 }, { "epoch": 5.988449157356561, "grad_norm": 0.033535126596689224, "learning_rate": 9.780344631698543e-05, "loss": 0.0941, "step": 63250 }, { "epoch": 5.9931831092596095, "grad_norm": 0.03705926984548569, "learning_rate": 9.779292642386754e-05, "loss": 0.0941, "step": 63300 }, { "epoch": 5.997917061162658, "grad_norm": 0.03420538827776909, "learning_rate": 9.778240653074965e-05, "loss": 0.0936, "step": 63350 }, { "epoch": 6.002651013065707, "grad_norm": 0.035391729325056076, "learning_rate": 9.777188663763177e-05, "loss": 0.0933, "step": 63400 }, { "epoch": 6.007384964968756, "grad_norm": 0.03435651957988739, "learning_rate": 9.776136674451388e-05, "loss": 0.0929, "step": 63450 }, { "epoch": 6.012118916871804, "grad_norm": 0.03632383048534393, "learning_rate": 9.775084685139599e-05, "loss": 0.0931, "step": 63500 }, { "epoch": 6.016852868774853, "grad_norm": 0.03442464768886566, "learning_rate": 9.77403269582781e-05, "loss": 0.0932, "step": 63550 }, { "epoch": 6.021586820677902, "grad_norm": 0.035311661660671234, "learning_rate": 9.772980706516021e-05, "loss": 0.093, "step": 63600 }, { "epoch": 6.0263207725809504, "grad_norm": 0.03710873797535896, "learning_rate": 9.771928717204233e-05, "loss": 0.0933, "step": 63650 }, { "epoch": 6.031054724483999, "grad_norm": 0.03478539362549782, "learning_rate": 9.770876727892444e-05, "loss": 0.0933, "step": 63700 }, { "epoch": 6.035788676387048, "grad_norm": 0.037760112434625626, "learning_rate": 9.769824738580657e-05, "loss": 0.0928, "step": 63750 }, { "epoch": 6.040522628290097, "grad_norm": 0.033844102174043655, "learning_rate": 9.768772749268868e-05, "loss": 0.0925, "step": 63800 }, { "epoch": 6.045256580193145, "grad_norm": 0.03447563573718071, "learning_rate": 9.76772075995708e-05, "loss": 0.0934, "step": 63850 }, { "epoch": 6.049990532096194, "grad_norm": 0.03355161100625992, "learning_rate": 9.766668770645291e-05, "loss": 0.0932, "step": 63900 }, { "epoch": 6.054724483999243, "grad_norm": 0.03547263890504837, "learning_rate": 9.765616781333502e-05, "loss": 0.0934, "step": 63950 }, { "epoch": 6.059458435902291, "grad_norm": 0.034418608993291855, "learning_rate": 9.764564792021713e-05, "loss": 0.093, "step": 64000 }, { "epoch": 6.06419238780534, "grad_norm": 0.04984523355960846, "learning_rate": 9.763512802709925e-05, "loss": 0.0931, "step": 64050 }, { "epoch": 6.068926339708389, "grad_norm": 0.03716036677360535, "learning_rate": 9.762460813398136e-05, "loss": 0.0933, "step": 64100 }, { "epoch": 6.0736602916114375, "grad_norm": 0.034711286425590515, "learning_rate": 9.761408824086347e-05, "loss": 0.0932, "step": 64150 }, { "epoch": 6.078394243514486, "grad_norm": 0.03846849873661995, "learning_rate": 9.760356834774558e-05, "loss": 0.093, "step": 64200 }, { "epoch": 6.083128195417535, "grad_norm": 0.03651203215122223, "learning_rate": 9.75930484546277e-05, "loss": 0.0928, "step": 64250 }, { "epoch": 6.087862147320584, "grad_norm": 0.03509896621108055, "learning_rate": 9.758252856150983e-05, "loss": 0.0928, "step": 64300 }, { "epoch": 6.092596099223632, "grad_norm": 0.035957466810941696, "learning_rate": 9.757200866839194e-05, "loss": 0.0927, "step": 64350 }, { "epoch": 6.09733005112668, "grad_norm": 0.03331950306892395, "learning_rate": 9.756148877527405e-05, "loss": 0.0933, "step": 64400 }, { "epoch": 6.102064003029729, "grad_norm": 0.038109809160232544, "learning_rate": 9.755096888215616e-05, "loss": 0.093, "step": 64450 }, { "epoch": 6.1067979549327776, "grad_norm": 0.03797026351094246, "learning_rate": 9.754044898903828e-05, "loss": 0.093, "step": 64500 }, { "epoch": 6.111531906835826, "grad_norm": 0.03630656376481056, "learning_rate": 9.752992909592039e-05, "loss": 0.0932, "step": 64550 }, { "epoch": 6.116265858738875, "grad_norm": 0.03396660462021828, "learning_rate": 9.75194092028025e-05, "loss": 0.0928, "step": 64600 }, { "epoch": 6.120999810641924, "grad_norm": 0.034186698496341705, "learning_rate": 9.750888930968461e-05, "loss": 0.0932, "step": 64650 }, { "epoch": 6.125733762544972, "grad_norm": 0.033997196704149246, "learning_rate": 9.749836941656673e-05, "loss": 0.0929, "step": 64700 }, { "epoch": 6.130467714448021, "grad_norm": 0.03468295559287071, "learning_rate": 9.748784952344884e-05, "loss": 0.0935, "step": 64750 }, { "epoch": 6.13520166635107, "grad_norm": 0.03564085811376572, "learning_rate": 9.747732963033095e-05, "loss": 0.0927, "step": 64800 }, { "epoch": 6.1399356182541185, "grad_norm": 0.03668314218521118, "learning_rate": 9.746680973721308e-05, "loss": 0.0929, "step": 64850 }, { "epoch": 6.144669570157167, "grad_norm": 0.03653617575764656, "learning_rate": 9.745628984409519e-05, "loss": 0.0933, "step": 64900 }, { "epoch": 6.149403522060216, "grad_norm": 0.03435305505990982, "learning_rate": 9.744576995097731e-05, "loss": 0.0934, "step": 64950 }, { "epoch": 6.154137473963265, "grad_norm": 0.035414788872003555, "learning_rate": 9.743525005785942e-05, "loss": 0.093, "step": 65000 }, { "epoch": 6.154137473963265, "eval_avg_Novelty": 0.9044606689239456, "eval_avg_Uniqueness": 0.9941032775669627, "eval_avg_Validity": 0.9846600000000001, "eval_avg_Validity * Uniqueness": 0.9788400000000002, "eval_avg_shape_similarity": 0.6550623715338035, "eval_avg_tanimoto_similarity": 0.12761454674802328, "eval_loss": 0.09068476408720016, "eval_max_shape_similarity": 0.7894238153246155, "eval_max_tanimoto_similarity": 0.2592063082072664, "eval_runtime": 707.943, "eval_samples_per_second": 1.413, "eval_steps_per_second": 0.177, "step": 65000 }, { "epoch": 6.158871425866313, "grad_norm": 0.03524759039282799, "learning_rate": 9.742473016474153e-05, "loss": 0.0929, "step": 65050 }, { "epoch": 6.163605377769362, "grad_norm": 0.03725476935505867, "learning_rate": 9.741421027162364e-05, "loss": 0.0929, "step": 65100 }, { "epoch": 6.168339329672411, "grad_norm": 0.034200653433799744, "learning_rate": 9.740369037850576e-05, "loss": 0.0931, "step": 65150 }, { "epoch": 6.173073281575459, "grad_norm": 0.033692583441734314, "learning_rate": 9.739317048538787e-05, "loss": 0.0934, "step": 65200 }, { "epoch": 6.177807233478508, "grad_norm": 0.0349939726293087, "learning_rate": 9.738265059226998e-05, "loss": 0.0936, "step": 65250 }, { "epoch": 6.182541185381557, "grad_norm": 0.034098297357559204, "learning_rate": 9.737213069915209e-05, "loss": 0.093, "step": 65300 }, { "epoch": 6.1872751372846055, "grad_norm": 0.034797292202711105, "learning_rate": 9.736161080603422e-05, "loss": 0.0928, "step": 65350 }, { "epoch": 6.192009089187654, "grad_norm": 0.038180556148290634, "learning_rate": 9.735109091291634e-05, "loss": 0.0932, "step": 65400 }, { "epoch": 6.196743041090702, "grad_norm": 0.03655805066227913, "learning_rate": 9.734057101979845e-05, "loss": 0.0932, "step": 65450 }, { "epoch": 6.201476992993751, "grad_norm": 0.0370289646089077, "learning_rate": 9.733005112668056e-05, "loss": 0.0931, "step": 65500 }, { "epoch": 6.2062109448967995, "grad_norm": 0.036360859870910645, "learning_rate": 9.731953123356267e-05, "loss": 0.0927, "step": 65550 }, { "epoch": 6.210944896799848, "grad_norm": 0.03404967114329338, "learning_rate": 9.730901134044479e-05, "loss": 0.0928, "step": 65600 }, { "epoch": 6.215678848702897, "grad_norm": 0.03608080372214317, "learning_rate": 9.72984914473269e-05, "loss": 0.093, "step": 65650 }, { "epoch": 6.220412800605946, "grad_norm": 0.034106913954019547, "learning_rate": 9.728797155420901e-05, "loss": 0.093, "step": 65700 }, { "epoch": 6.225146752508994, "grad_norm": 0.03626937419176102, "learning_rate": 9.727745166109112e-05, "loss": 0.0928, "step": 65750 }, { "epoch": 6.229880704412043, "grad_norm": 0.034834254533052444, "learning_rate": 9.726693176797324e-05, "loss": 0.0931, "step": 65800 }, { "epoch": 6.234614656315092, "grad_norm": 0.03522283211350441, "learning_rate": 9.725641187485535e-05, "loss": 0.0928, "step": 65850 }, { "epoch": 6.23934860821814, "grad_norm": 0.036983050405979156, "learning_rate": 9.724589198173746e-05, "loss": 0.0927, "step": 65900 }, { "epoch": 6.244082560121189, "grad_norm": 0.03589659556746483, "learning_rate": 9.723537208861959e-05, "loss": 0.0931, "step": 65950 }, { "epoch": 6.248816512024238, "grad_norm": 0.03434886783361435, "learning_rate": 9.722485219550171e-05, "loss": 0.093, "step": 66000 }, { "epoch": 6.2535504639272865, "grad_norm": 0.036536868661642075, "learning_rate": 9.721433230238382e-05, "loss": 0.0932, "step": 66050 }, { "epoch": 6.258284415830335, "grad_norm": 0.036597415804862976, "learning_rate": 9.720381240926593e-05, "loss": 0.0928, "step": 66100 }, { "epoch": 6.263018367733384, "grad_norm": 0.035784877836704254, "learning_rate": 9.719329251614804e-05, "loss": 0.0929, "step": 66150 }, { "epoch": 6.267752319636433, "grad_norm": 0.03881926089525223, "learning_rate": 9.718277262303015e-05, "loss": 0.0933, "step": 66200 }, { "epoch": 6.272486271539481, "grad_norm": 0.03670911118388176, "learning_rate": 9.717225272991227e-05, "loss": 0.0932, "step": 66250 }, { "epoch": 6.27722022344253, "grad_norm": 0.034504566341638565, "learning_rate": 9.716173283679438e-05, "loss": 0.0935, "step": 66300 }, { "epoch": 6.281954175345579, "grad_norm": 0.03448858484625816, "learning_rate": 9.715121294367649e-05, "loss": 0.093, "step": 66350 }, { "epoch": 6.2866881272486275, "grad_norm": 0.034799158573150635, "learning_rate": 9.71406930505586e-05, "loss": 0.0925, "step": 66400 }, { "epoch": 6.291422079151676, "grad_norm": 0.035368259996175766, "learning_rate": 9.713017315744072e-05, "loss": 0.0927, "step": 66450 }, { "epoch": 6.296156031054725, "grad_norm": 0.033392902463674545, "learning_rate": 9.711965326432283e-05, "loss": 0.093, "step": 66500 }, { "epoch": 6.300889982957774, "grad_norm": 0.03434315696358681, "learning_rate": 9.710913337120496e-05, "loss": 0.0929, "step": 66550 }, { "epoch": 6.305623934860821, "grad_norm": 0.036793336272239685, "learning_rate": 9.709861347808707e-05, "loss": 0.093, "step": 66600 }, { "epoch": 6.31035788676387, "grad_norm": 0.03472272306680679, "learning_rate": 9.708809358496919e-05, "loss": 0.0927, "step": 66650 }, { "epoch": 6.315091838666919, "grad_norm": 0.035400427877902985, "learning_rate": 9.70775736918513e-05, "loss": 0.0928, "step": 66700 }, { "epoch": 6.3198257905699675, "grad_norm": 0.035452358424663544, "learning_rate": 9.706705379873341e-05, "loss": 0.093, "step": 66750 }, { "epoch": 6.324559742473016, "grad_norm": 0.0391259491443634, "learning_rate": 9.705653390561552e-05, "loss": 0.0925, "step": 66800 }, { "epoch": 6.329293694376065, "grad_norm": 0.03485098108649254, "learning_rate": 9.704601401249763e-05, "loss": 0.0929, "step": 66850 }, { "epoch": 6.334027646279114, "grad_norm": 0.034581881016492844, "learning_rate": 9.703549411937975e-05, "loss": 0.0934, "step": 66900 }, { "epoch": 6.338761598182162, "grad_norm": 0.03621865063905716, "learning_rate": 9.702497422626186e-05, "loss": 0.0928, "step": 66950 }, { "epoch": 6.343495550085211, "grad_norm": 0.035617031157016754, "learning_rate": 9.701445433314397e-05, "loss": 0.0926, "step": 67000 }, { "epoch": 6.34822950198826, "grad_norm": 0.034526947885751724, "learning_rate": 9.70039344400261e-05, "loss": 0.0925, "step": 67050 }, { "epoch": 6.3529634538913085, "grad_norm": 0.0369378887116909, "learning_rate": 9.699341454690822e-05, "loss": 0.0925, "step": 67100 }, { "epoch": 6.357697405794357, "grad_norm": 0.037155140191316605, "learning_rate": 9.698289465379033e-05, "loss": 0.0925, "step": 67150 }, { "epoch": 6.362431357697406, "grad_norm": 0.03587454557418823, "learning_rate": 9.697237476067244e-05, "loss": 0.093, "step": 67200 }, { "epoch": 6.367165309600455, "grad_norm": 0.03434043005108833, "learning_rate": 9.696185486755455e-05, "loss": 0.0931, "step": 67250 }, { "epoch": 6.371899261503503, "grad_norm": 0.035178493708372116, "learning_rate": 9.695133497443667e-05, "loss": 0.0926, "step": 67300 }, { "epoch": 6.376633213406552, "grad_norm": 0.03594788536429405, "learning_rate": 9.694081508131878e-05, "loss": 0.0928, "step": 67350 }, { "epoch": 6.381367165309601, "grad_norm": 0.053695812821388245, "learning_rate": 9.693029518820089e-05, "loss": 0.093, "step": 67400 }, { "epoch": 6.386101117212649, "grad_norm": 0.03540928289294243, "learning_rate": 9.6919775295083e-05, "loss": 0.0925, "step": 67450 }, { "epoch": 6.390835069115698, "grad_norm": 0.03514640033245087, "learning_rate": 9.690925540196511e-05, "loss": 0.0925, "step": 67500 }, { "epoch": 6.395569021018747, "grad_norm": 0.036613281816244125, "learning_rate": 9.689873550884723e-05, "loss": 0.0931, "step": 67550 }, { "epoch": 6.4003029729217955, "grad_norm": 0.03391868993639946, "learning_rate": 9.688821561572934e-05, "loss": 0.0927, "step": 67600 }, { "epoch": 6.405036924824843, "grad_norm": 0.03582474961876869, "learning_rate": 9.687769572261147e-05, "loss": 0.0928, "step": 67650 }, { "epoch": 6.409770876727892, "grad_norm": 0.03593448922038078, "learning_rate": 9.686717582949358e-05, "loss": 0.0927, "step": 67700 }, { "epoch": 6.414504828630941, "grad_norm": 0.03411976620554924, "learning_rate": 9.68566559363757e-05, "loss": 0.0931, "step": 67750 }, { "epoch": 6.419238780533989, "grad_norm": 0.03423966467380524, "learning_rate": 9.684613604325781e-05, "loss": 0.093, "step": 67800 }, { "epoch": 6.423972732437038, "grad_norm": 0.03543693944811821, "learning_rate": 9.683561615013992e-05, "loss": 0.0931, "step": 67850 }, { "epoch": 6.428706684340087, "grad_norm": 0.035515278577804565, "learning_rate": 9.682509625702203e-05, "loss": 0.0928, "step": 67900 }, { "epoch": 6.433440636243136, "grad_norm": 0.03540649265050888, "learning_rate": 9.681457636390415e-05, "loss": 0.0929, "step": 67950 }, { "epoch": 6.438174588146184, "grad_norm": 0.036276210099458694, "learning_rate": 9.680405647078626e-05, "loss": 0.0928, "step": 68000 }, { "epoch": 6.442908540049233, "grad_norm": 0.035984087735414505, "learning_rate": 9.679353657766837e-05, "loss": 0.0923, "step": 68050 }, { "epoch": 6.447642491952282, "grad_norm": 0.034607596695423126, "learning_rate": 9.678301668455048e-05, "loss": 0.0927, "step": 68100 }, { "epoch": 6.45237644385533, "grad_norm": 0.03566338121891022, "learning_rate": 9.67724967914326e-05, "loss": 0.0927, "step": 68150 }, { "epoch": 6.457110395758379, "grad_norm": 0.034993767738342285, "learning_rate": 9.676197689831471e-05, "loss": 0.0929, "step": 68200 }, { "epoch": 6.461844347661428, "grad_norm": 0.03504272550344467, "learning_rate": 9.675145700519684e-05, "loss": 0.0928, "step": 68250 }, { "epoch": 6.4665782995644765, "grad_norm": 0.03629431873559952, "learning_rate": 9.674093711207895e-05, "loss": 0.0923, "step": 68300 }, { "epoch": 6.471312251467525, "grad_norm": 0.03531826287508011, "learning_rate": 9.673041721896106e-05, "loss": 0.0925, "step": 68350 }, { "epoch": 6.476046203370574, "grad_norm": 0.03344216197729111, "learning_rate": 9.671989732584318e-05, "loss": 0.0925, "step": 68400 }, { "epoch": 6.480780155273623, "grad_norm": 0.03369184583425522, "learning_rate": 9.670937743272529e-05, "loss": 0.0924, "step": 68450 }, { "epoch": 6.485514107176671, "grad_norm": 0.03458623215556145, "learning_rate": 9.66988575396074e-05, "loss": 0.0924, "step": 68500 }, { "epoch": 6.49024805907972, "grad_norm": 0.03617137297987938, "learning_rate": 9.668833764648951e-05, "loss": 0.0923, "step": 68550 }, { "epoch": 6.494982010982769, "grad_norm": 0.03491323068737984, "learning_rate": 9.667781775337163e-05, "loss": 0.0931, "step": 68600 }, { "epoch": 6.499715962885817, "grad_norm": 0.0344276987016201, "learning_rate": 9.666729786025374e-05, "loss": 0.0928, "step": 68650 }, { "epoch": 6.504449914788866, "grad_norm": 0.034573350101709366, "learning_rate": 9.665677796713585e-05, "loss": 0.0928, "step": 68700 }, { "epoch": 6.509183866691915, "grad_norm": 0.03467049449682236, "learning_rate": 9.664625807401798e-05, "loss": 0.0927, "step": 68750 }, { "epoch": 6.5139178185949635, "grad_norm": 0.034467898309230804, "learning_rate": 9.663573818090009e-05, "loss": 0.0923, "step": 68800 }, { "epoch": 6.518651770498011, "grad_norm": 0.04018695652484894, "learning_rate": 9.662521828778221e-05, "loss": 0.0927, "step": 68850 }, { "epoch": 6.52338572240106, "grad_norm": 0.03508888930082321, "learning_rate": 9.661469839466432e-05, "loss": 0.0923, "step": 68900 }, { "epoch": 6.528119674304109, "grad_norm": 0.03509945049881935, "learning_rate": 9.660417850154643e-05, "loss": 0.0926, "step": 68950 }, { "epoch": 6.5328536262071575, "grad_norm": 0.03835098072886467, "learning_rate": 9.659365860842854e-05, "loss": 0.0924, "step": 69000 }, { "epoch": 6.537587578110206, "grad_norm": 0.036983150988817215, "learning_rate": 9.658313871531066e-05, "loss": 0.0928, "step": 69050 }, { "epoch": 6.542321530013255, "grad_norm": 0.036196883767843246, "learning_rate": 9.657261882219277e-05, "loss": 0.0923, "step": 69100 }, { "epoch": 6.547055481916304, "grad_norm": 0.0368817113339901, "learning_rate": 9.656209892907488e-05, "loss": 0.0929, "step": 69150 }, { "epoch": 6.551789433819352, "grad_norm": 0.03510354459285736, "learning_rate": 9.655157903595699e-05, "loss": 0.0925, "step": 69200 }, { "epoch": 6.556523385722401, "grad_norm": 0.03325549140572548, "learning_rate": 9.654105914283911e-05, "loss": 0.0925, "step": 69250 }, { "epoch": 6.56125733762545, "grad_norm": 0.036185480654239655, "learning_rate": 9.653053924972122e-05, "loss": 0.0923, "step": 69300 }, { "epoch": 6.565991289528498, "grad_norm": 0.033821120858192444, "learning_rate": 9.652001935660335e-05, "loss": 0.0921, "step": 69350 }, { "epoch": 6.570725241431547, "grad_norm": 0.03658818081021309, "learning_rate": 9.650949946348546e-05, "loss": 0.0919, "step": 69400 }, { "epoch": 6.575459193334596, "grad_norm": 0.03634552285075188, "learning_rate": 9.649897957036757e-05, "loss": 0.0927, "step": 69450 }, { "epoch": 6.5801931452376445, "grad_norm": 0.03528161719441414, "learning_rate": 9.648845967724969e-05, "loss": 0.0925, "step": 69500 }, { "epoch": 6.584927097140693, "grad_norm": 0.03639831021428108, "learning_rate": 9.64779397841318e-05, "loss": 0.0924, "step": 69550 }, { "epoch": 6.589661049043742, "grad_norm": 0.034575458616018295, "learning_rate": 9.646741989101391e-05, "loss": 0.0924, "step": 69600 }, { "epoch": 6.594395000946791, "grad_norm": 0.03314811363816261, "learning_rate": 9.645689999789602e-05, "loss": 0.0922, "step": 69650 }, { "epoch": 6.599128952849839, "grad_norm": 0.03306801617145538, "learning_rate": 9.644638010477814e-05, "loss": 0.0923, "step": 69700 }, { "epoch": 6.603862904752888, "grad_norm": 0.03566819429397583, "learning_rate": 9.643586021166025e-05, "loss": 0.0922, "step": 69750 }, { "epoch": 6.608596856655936, "grad_norm": 0.037725407630205154, "learning_rate": 9.642534031854236e-05, "loss": 0.0931, "step": 69800 }, { "epoch": 6.613330808558985, "grad_norm": 0.035728275775909424, "learning_rate": 9.641482042542449e-05, "loss": 0.0918, "step": 69850 }, { "epoch": 6.618064760462033, "grad_norm": 0.03584788739681244, "learning_rate": 9.640430053230661e-05, "loss": 0.0922, "step": 69900 }, { "epoch": 6.622798712365082, "grad_norm": 0.05353466048836708, "learning_rate": 9.639378063918872e-05, "loss": 0.0923, "step": 69950 }, { "epoch": 6.627532664268131, "grad_norm": 0.03519132360816002, "learning_rate": 9.638326074607083e-05, "loss": 0.0925, "step": 70000 }, { "epoch": 6.627532664268131, "eval_avg_Novelty": 0.9152365626373069, "eval_avg_Uniqueness": 0.9936891264859321, "eval_avg_Validity": 0.98616, "eval_avg_Validity * Uniqueness": 0.9799200000000001, "eval_avg_shape_similarity": 0.6525573490451139, "eval_avg_tanimoto_similarity": 0.127945903027954, "eval_loss": 0.08970170468091965, "eval_max_shape_similarity": 0.7876204854585813, "eval_max_tanimoto_similarity": 0.2606746848461635, "eval_runtime": 655.4416, "eval_samples_per_second": 1.526, "eval_steps_per_second": 0.191, "step": 70000 }, { "epoch": 6.632266616171179, "grad_norm": 0.033846188336610794, "learning_rate": 9.637274085295294e-05, "loss": 0.0922, "step": 70050 }, { "epoch": 6.637000568074228, "grad_norm": 0.03294200077652931, "learning_rate": 9.636222095983505e-05, "loss": 0.0919, "step": 70100 }, { "epoch": 6.641734519977277, "grad_norm": 0.032458554953336716, "learning_rate": 9.635170106671717e-05, "loss": 0.0925, "step": 70150 }, { "epoch": 6.6464684718803255, "grad_norm": 0.034215476363897324, "learning_rate": 9.634118117359928e-05, "loss": 0.0918, "step": 70200 }, { "epoch": 6.651202423783374, "grad_norm": 0.03655624017119408, "learning_rate": 9.633066128048139e-05, "loss": 0.0922, "step": 70250 }, { "epoch": 6.655936375686423, "grad_norm": 0.03268257901072502, "learning_rate": 9.63201413873635e-05, "loss": 0.0921, "step": 70300 }, { "epoch": 6.660670327589472, "grad_norm": 0.0388808473944664, "learning_rate": 9.630962149424562e-05, "loss": 0.0923, "step": 70350 }, { "epoch": 6.66540427949252, "grad_norm": 0.03552144020795822, "learning_rate": 9.629910160112773e-05, "loss": 0.0919, "step": 70400 }, { "epoch": 6.670138231395569, "grad_norm": 0.03544330224394798, "learning_rate": 9.628858170800986e-05, "loss": 0.0928, "step": 70450 }, { "epoch": 6.674872183298618, "grad_norm": 0.034959446638822556, "learning_rate": 9.627806181489197e-05, "loss": 0.0923, "step": 70500 }, { "epoch": 6.6796061352016665, "grad_norm": 0.033525269478559494, "learning_rate": 9.626754192177409e-05, "loss": 0.092, "step": 70550 }, { "epoch": 6.684340087104715, "grad_norm": 0.03615247830748558, "learning_rate": 9.62570220286562e-05, "loss": 0.0923, "step": 70600 }, { "epoch": 6.689074039007764, "grad_norm": 0.03641704097390175, "learning_rate": 9.624650213553831e-05, "loss": 0.092, "step": 70650 }, { "epoch": 6.693807990910813, "grad_norm": 0.034077081829309464, "learning_rate": 9.623598224242042e-05, "loss": 0.092, "step": 70700 }, { "epoch": 6.698541942813861, "grad_norm": 0.03350449353456497, "learning_rate": 9.622546234930253e-05, "loss": 0.0922, "step": 70750 }, { "epoch": 6.70327589471691, "grad_norm": 0.033814936876297, "learning_rate": 9.621494245618465e-05, "loss": 0.0919, "step": 70800 }, { "epoch": 6.708009846619959, "grad_norm": 0.03559190407395363, "learning_rate": 9.620442256306676e-05, "loss": 0.0921, "step": 70850 }, { "epoch": 6.712743798523007, "grad_norm": 0.03400954231619835, "learning_rate": 9.619390266994887e-05, "loss": 0.0925, "step": 70900 }, { "epoch": 6.717477750426056, "grad_norm": 0.037619300186634064, "learning_rate": 9.6183382776831e-05, "loss": 0.0925, "step": 70950 }, { "epoch": 6.722211702329105, "grad_norm": 0.03411216288805008, "learning_rate": 9.61728628837131e-05, "loss": 0.0922, "step": 71000 }, { "epoch": 6.726945654232153, "grad_norm": 0.03331858664751053, "learning_rate": 9.616234299059523e-05, "loss": 0.0923, "step": 71050 }, { "epoch": 6.731679606135201, "grad_norm": 0.03607778623700142, "learning_rate": 9.615182309747734e-05, "loss": 0.0922, "step": 71100 }, { "epoch": 6.73641355803825, "grad_norm": 0.03710775449872017, "learning_rate": 9.614130320435945e-05, "loss": 0.0921, "step": 71150 }, { "epoch": 6.741147509941299, "grad_norm": 0.03469209745526314, "learning_rate": 9.613078331124157e-05, "loss": 0.0925, "step": 71200 }, { "epoch": 6.7458814618443474, "grad_norm": 0.03756736218929291, "learning_rate": 9.612026341812368e-05, "loss": 0.0926, "step": 71250 }, { "epoch": 6.750615413747396, "grad_norm": 0.03512232378125191, "learning_rate": 9.610974352500579e-05, "loss": 0.0925, "step": 71300 }, { "epoch": 6.755349365650445, "grad_norm": 0.03499568998813629, "learning_rate": 9.60992236318879e-05, "loss": 0.0921, "step": 71350 }, { "epoch": 6.760083317553494, "grad_norm": 0.0358644537627697, "learning_rate": 9.608870373877001e-05, "loss": 0.0924, "step": 71400 }, { "epoch": 6.764817269456542, "grad_norm": 0.0356045737862587, "learning_rate": 9.607818384565213e-05, "loss": 0.0922, "step": 71450 }, { "epoch": 6.769551221359591, "grad_norm": 0.03681902959942818, "learning_rate": 9.606766395253424e-05, "loss": 0.0926, "step": 71500 }, { "epoch": 6.77428517326264, "grad_norm": 0.03463602438569069, "learning_rate": 9.605714405941637e-05, "loss": 0.0924, "step": 71550 }, { "epoch": 6.779019125165688, "grad_norm": 0.03460455313324928, "learning_rate": 9.604662416629848e-05, "loss": 0.092, "step": 71600 }, { "epoch": 6.783753077068737, "grad_norm": 0.034784723073244095, "learning_rate": 9.60361042731806e-05, "loss": 0.0925, "step": 71650 }, { "epoch": 6.788487028971786, "grad_norm": 0.03401324898004532, "learning_rate": 9.602558438006271e-05, "loss": 0.0924, "step": 71700 }, { "epoch": 6.7932209808748345, "grad_norm": 0.03532592952251434, "learning_rate": 9.601506448694482e-05, "loss": 0.0926, "step": 71750 }, { "epoch": 6.797954932777883, "grad_norm": 0.0334780178964138, "learning_rate": 9.600454459382693e-05, "loss": 0.0923, "step": 71800 }, { "epoch": 6.802688884680932, "grad_norm": 0.03863423690199852, "learning_rate": 9.599402470070904e-05, "loss": 0.0928, "step": 71850 }, { "epoch": 6.807422836583981, "grad_norm": 0.033333275467157364, "learning_rate": 9.598350480759116e-05, "loss": 0.0919, "step": 71900 }, { "epoch": 6.812156788487029, "grad_norm": 0.036126427352428436, "learning_rate": 9.597298491447327e-05, "loss": 0.0927, "step": 71950 }, { "epoch": 6.816890740390077, "grad_norm": 0.03327786922454834, "learning_rate": 9.596246502135538e-05, "loss": 0.0919, "step": 72000 }, { "epoch": 6.821624692293126, "grad_norm": 0.035297609865665436, "learning_rate": 9.59519451282375e-05, "loss": 0.0927, "step": 72050 }, { "epoch": 6.8263586441961746, "grad_norm": 0.03443055972456932, "learning_rate": 9.594142523511961e-05, "loss": 0.0924, "step": 72100 }, { "epoch": 6.831092596099223, "grad_norm": 0.03312128782272339, "learning_rate": 9.593090534200174e-05, "loss": 0.0924, "step": 72150 }, { "epoch": 6.835826548002272, "grad_norm": 0.035327471792697906, "learning_rate": 9.592038544888385e-05, "loss": 0.0922, "step": 72200 }, { "epoch": 6.840560499905321, "grad_norm": 0.0342269204556942, "learning_rate": 9.590986555576596e-05, "loss": 0.0921, "step": 72250 }, { "epoch": 6.845294451808369, "grad_norm": 0.035478897392749786, "learning_rate": 9.589934566264808e-05, "loss": 0.0923, "step": 72300 }, { "epoch": 6.850028403711418, "grad_norm": 0.035797908902168274, "learning_rate": 9.588882576953019e-05, "loss": 0.0922, "step": 72350 }, { "epoch": 6.854762355614467, "grad_norm": 0.033661969006061554, "learning_rate": 9.58783058764123e-05, "loss": 0.0922, "step": 72400 }, { "epoch": 6.8594963075175155, "grad_norm": 0.03406228497624397, "learning_rate": 9.586778598329441e-05, "loss": 0.0919, "step": 72450 }, { "epoch": 6.864230259420564, "grad_norm": 0.03670502454042435, "learning_rate": 9.585726609017652e-05, "loss": 0.0917, "step": 72500 }, { "epoch": 6.868964211323613, "grad_norm": 0.03379639610648155, "learning_rate": 9.584674619705864e-05, "loss": 0.0918, "step": 72550 }, { "epoch": 6.873698163226662, "grad_norm": 0.03434906154870987, "learning_rate": 9.583622630394075e-05, "loss": 0.0922, "step": 72600 }, { "epoch": 6.87843211512971, "grad_norm": 0.033555444329977036, "learning_rate": 9.582570641082287e-05, "loss": 0.0923, "step": 72650 }, { "epoch": 6.883166067032759, "grad_norm": 0.03387080505490303, "learning_rate": 9.581518651770498e-05, "loss": 0.092, "step": 72700 }, { "epoch": 6.887900018935808, "grad_norm": 0.0338430255651474, "learning_rate": 9.580466662458711e-05, "loss": 0.0921, "step": 72750 }, { "epoch": 6.892633970838856, "grad_norm": 0.03488405421376228, "learning_rate": 9.579414673146922e-05, "loss": 0.0917, "step": 72800 }, { "epoch": 6.897367922741905, "grad_norm": 0.034812476485967636, "learning_rate": 9.578362683835133e-05, "loss": 0.092, "step": 72850 }, { "epoch": 6.902101874644954, "grad_norm": 0.035268910229206085, "learning_rate": 9.577310694523344e-05, "loss": 0.0918, "step": 72900 }, { "epoch": 6.9068358265480025, "grad_norm": 0.033699676394462585, "learning_rate": 9.576258705211556e-05, "loss": 0.0922, "step": 72950 }, { "epoch": 6.911569778451051, "grad_norm": 0.03566663712263107, "learning_rate": 9.575206715899767e-05, "loss": 0.0919, "step": 73000 }, { "epoch": 6.9163037303541, "grad_norm": 0.03589332103729248, "learning_rate": 9.574154726587978e-05, "loss": 0.0918, "step": 73050 }, { "epoch": 6.921037682257149, "grad_norm": 0.03539354354143143, "learning_rate": 9.573102737276189e-05, "loss": 0.0921, "step": 73100 }, { "epoch": 6.925771634160197, "grad_norm": 0.035525523126125336, "learning_rate": 9.572050747964401e-05, "loss": 0.0917, "step": 73150 }, { "epoch": 6.930505586063246, "grad_norm": 0.03450622409582138, "learning_rate": 9.570998758652612e-05, "loss": 0.0923, "step": 73200 }, { "epoch": 6.935239537966294, "grad_norm": 0.0339839793741703, "learning_rate": 9.569946769340825e-05, "loss": 0.0923, "step": 73250 }, { "epoch": 6.939973489869343, "grad_norm": 0.034676726907491684, "learning_rate": 9.568894780029036e-05, "loss": 0.0916, "step": 73300 }, { "epoch": 6.944707441772391, "grad_norm": 0.03523208945989609, "learning_rate": 9.567842790717247e-05, "loss": 0.092, "step": 73350 }, { "epoch": 6.94944139367544, "grad_norm": 0.0345660038292408, "learning_rate": 9.566790801405459e-05, "loss": 0.0922, "step": 73400 }, { "epoch": 6.954175345578489, "grad_norm": 0.03487348183989525, "learning_rate": 9.56573881209367e-05, "loss": 0.0917, "step": 73450 }, { "epoch": 6.958909297481537, "grad_norm": 0.03474119305610657, "learning_rate": 9.564686822781881e-05, "loss": 0.0916, "step": 73500 }, { "epoch": 6.963643249384586, "grad_norm": 0.034768540412187576, "learning_rate": 9.563634833470092e-05, "loss": 0.0918, "step": 73550 }, { "epoch": 6.968377201287635, "grad_norm": 0.03405099734663963, "learning_rate": 9.562582844158304e-05, "loss": 0.0924, "step": 73600 }, { "epoch": 6.9731111531906835, "grad_norm": 0.03624663129448891, "learning_rate": 9.561530854846515e-05, "loss": 0.0921, "step": 73650 }, { "epoch": 6.977845105093732, "grad_norm": 0.03459397703409195, "learning_rate": 9.560478865534726e-05, "loss": 0.0918, "step": 73700 }, { "epoch": 6.982579056996781, "grad_norm": 0.03403548523783684, "learning_rate": 9.559426876222938e-05, "loss": 0.0915, "step": 73750 }, { "epoch": 6.98731300889983, "grad_norm": 0.03664282336831093, "learning_rate": 9.55837488691115e-05, "loss": 0.0918, "step": 73800 }, { "epoch": 6.992046960802878, "grad_norm": 0.03401514142751694, "learning_rate": 9.557322897599362e-05, "loss": 0.0918, "step": 73850 }, { "epoch": 6.996780912705927, "grad_norm": 0.03522123023867607, "learning_rate": 9.556270908287573e-05, "loss": 0.0917, "step": 73900 }, { "epoch": 7.001514864608976, "grad_norm": 0.0352485217154026, "learning_rate": 9.555218918975784e-05, "loss": 0.0917, "step": 73950 }, { "epoch": 7.0062488165120245, "grad_norm": 0.03605107218027115, "learning_rate": 9.554166929663995e-05, "loss": 0.0909, "step": 74000 }, { "epoch": 7.010982768415073, "grad_norm": 0.037692174315452576, "learning_rate": 9.553114940352207e-05, "loss": 0.0906, "step": 74050 }, { "epoch": 7.015716720318122, "grad_norm": 0.036139268428087234, "learning_rate": 9.552062951040418e-05, "loss": 0.091, "step": 74100 }, { "epoch": 7.020450672221171, "grad_norm": 0.036300383508205414, "learning_rate": 9.551010961728629e-05, "loss": 0.091, "step": 74150 }, { "epoch": 7.025184624124219, "grad_norm": 0.034469861537218094, "learning_rate": 9.54995897241684e-05, "loss": 0.0909, "step": 74200 }, { "epoch": 7.029918576027268, "grad_norm": 0.03397710621356964, "learning_rate": 9.548906983105052e-05, "loss": 0.0912, "step": 74250 }, { "epoch": 7.034652527930316, "grad_norm": 0.03565900772809982, "learning_rate": 9.547854993793263e-05, "loss": 0.0909, "step": 74300 }, { "epoch": 7.0393864798333645, "grad_norm": 0.03798086568713188, "learning_rate": 9.546803004481475e-05, "loss": 0.0905, "step": 74350 }, { "epoch": 7.044120431736413, "grad_norm": 0.03705412894487381, "learning_rate": 9.545751015169686e-05, "loss": 0.0907, "step": 74400 }, { "epoch": 7.048854383639462, "grad_norm": 0.03616451472043991, "learning_rate": 9.544699025857897e-05, "loss": 0.0906, "step": 74450 }, { "epoch": 7.053588335542511, "grad_norm": 0.0364825539290905, "learning_rate": 9.54364703654611e-05, "loss": 0.0912, "step": 74500 }, { "epoch": 7.058322287445559, "grad_norm": 0.04012138023972511, "learning_rate": 9.542595047234321e-05, "loss": 0.0909, "step": 74550 }, { "epoch": 7.063056239348608, "grad_norm": 0.034055981785058975, "learning_rate": 9.541543057922532e-05, "loss": 0.0914, "step": 74600 }, { "epoch": 7.067790191251657, "grad_norm": 0.03446439281105995, "learning_rate": 9.540491068610743e-05, "loss": 0.091, "step": 74650 }, { "epoch": 7.0725241431547055, "grad_norm": 0.03493301942944527, "learning_rate": 9.539439079298955e-05, "loss": 0.0909, "step": 74700 }, { "epoch": 7.077258095057754, "grad_norm": 0.035004615783691406, "learning_rate": 9.538387089987166e-05, "loss": 0.0907, "step": 74750 }, { "epoch": 7.081992046960803, "grad_norm": 0.03829516842961311, "learning_rate": 9.537335100675377e-05, "loss": 0.0907, "step": 74800 }, { "epoch": 7.086725998863852, "grad_norm": 0.03447035700082779, "learning_rate": 9.536283111363589e-05, "loss": 0.0913, "step": 74850 }, { "epoch": 7.0914599507669, "grad_norm": 0.03496507555246353, "learning_rate": 9.5352311220518e-05, "loss": 0.0904, "step": 74900 }, { "epoch": 7.096193902669949, "grad_norm": 0.036547042429447174, "learning_rate": 9.534179132740013e-05, "loss": 0.0909, "step": 74950 }, { "epoch": 7.100927854572998, "grad_norm": 0.033881861716508865, "learning_rate": 9.533127143428224e-05, "loss": 0.0907, "step": 75000 }, { "epoch": 7.100927854572998, "eval_avg_Novelty": 0.9021868351992129, "eval_avg_Uniqueness": 0.9909498617744971, "eval_avg_Validity": 0.9893000000000001, "eval_avg_Validity * Uniqueness": 0.9803000000000001, "eval_avg_shape_similarity": 0.654655999355443, "eval_avg_tanimoto_similarity": 0.13124728474548278, "eval_loss": 0.08869849145412445, "eval_max_shape_similarity": 0.7919713694978959, "eval_max_tanimoto_similarity": 0.2725562256756038, "eval_runtime": 634.2242, "eval_samples_per_second": 1.577, "eval_steps_per_second": 0.197, "step": 75000 }, { "epoch": 7.105661806476046, "grad_norm": 0.03842832148075104, "learning_rate": 9.532075154116435e-05, "loss": 0.0912, "step": 75050 }, { "epoch": 7.110395758379095, "grad_norm": 0.035094037652015686, "learning_rate": 9.531023164804646e-05, "loss": 0.0908, "step": 75100 }, { "epoch": 7.115129710282144, "grad_norm": 0.03514290973544121, "learning_rate": 9.529971175492858e-05, "loss": 0.0915, "step": 75150 }, { "epoch": 7.1198636621851925, "grad_norm": 0.03817443177103996, "learning_rate": 9.528919186181069e-05, "loss": 0.091, "step": 75200 }, { "epoch": 7.124597614088241, "grad_norm": 0.035439830273389816, "learning_rate": 9.52786719686928e-05, "loss": 0.0909, "step": 75250 }, { "epoch": 7.12933156599129, "grad_norm": 0.03321400657296181, "learning_rate": 9.526815207557491e-05, "loss": 0.0914, "step": 75300 }, { "epoch": 7.134065517894339, "grad_norm": 0.03578883036971092, "learning_rate": 9.525763218245703e-05, "loss": 0.0904, "step": 75350 }, { "epoch": 7.138799469797386, "grad_norm": 0.03602707386016846, "learning_rate": 9.524711228933914e-05, "loss": 0.091, "step": 75400 }, { "epoch": 7.143533421700435, "grad_norm": 0.0343470461666584, "learning_rate": 9.523659239622126e-05, "loss": 0.091, "step": 75450 }, { "epoch": 7.148267373603484, "grad_norm": 0.0376344695687294, "learning_rate": 9.522607250310337e-05, "loss": 0.0911, "step": 75500 }, { "epoch": 7.153001325506533, "grad_norm": 0.03483860194683075, "learning_rate": 9.52155526099855e-05, "loss": 0.0906, "step": 75550 }, { "epoch": 7.157735277409581, "grad_norm": 0.03552502021193504, "learning_rate": 9.520503271686761e-05, "loss": 0.0911, "step": 75600 }, { "epoch": 7.16246922931263, "grad_norm": 0.03690032660961151, "learning_rate": 9.519451282374972e-05, "loss": 0.0907, "step": 75650 }, { "epoch": 7.167203181215679, "grad_norm": 0.036645177751779556, "learning_rate": 9.518399293063183e-05, "loss": 0.0907, "step": 75700 }, { "epoch": 7.171937133118727, "grad_norm": 0.03462502360343933, "learning_rate": 9.517347303751394e-05, "loss": 0.0908, "step": 75750 }, { "epoch": 7.176671085021776, "grad_norm": 0.03472490236163139, "learning_rate": 9.516295314439606e-05, "loss": 0.0905, "step": 75800 }, { "epoch": 7.181405036924825, "grad_norm": 0.03333143889904022, "learning_rate": 9.515243325127817e-05, "loss": 0.0911, "step": 75850 }, { "epoch": 7.1861389888278735, "grad_norm": 0.03576100245118141, "learning_rate": 9.514191335816028e-05, "loss": 0.0915, "step": 75900 }, { "epoch": 7.190872940730922, "grad_norm": 0.03476840257644653, "learning_rate": 9.51313934650424e-05, "loss": 0.0907, "step": 75950 }, { "epoch": 7.195606892633971, "grad_norm": 0.03437891975045204, "learning_rate": 9.512087357192451e-05, "loss": 0.0906, "step": 76000 }, { "epoch": 7.20034084453702, "grad_norm": 0.03488527983427048, "learning_rate": 9.511035367880664e-05, "loss": 0.0911, "step": 76050 }, { "epoch": 7.205074796440068, "grad_norm": 0.03446672111749649, "learning_rate": 9.509983378568875e-05, "loss": 0.0913, "step": 76100 }, { "epoch": 7.209808748343117, "grad_norm": 0.03660173714160919, "learning_rate": 9.508931389257085e-05, "loss": 0.0909, "step": 76150 }, { "epoch": 7.214542700246166, "grad_norm": 0.03392379358410835, "learning_rate": 9.507879399945298e-05, "loss": 0.0909, "step": 76200 }, { "epoch": 7.219276652149214, "grad_norm": 0.03551217541098595, "learning_rate": 9.506827410633509e-05, "loss": 0.0913, "step": 76250 }, { "epoch": 7.224010604052263, "grad_norm": 0.0370858833193779, "learning_rate": 9.50577542132172e-05, "loss": 0.091, "step": 76300 }, { "epoch": 7.228744555955312, "grad_norm": 0.03514029458165169, "learning_rate": 9.504723432009931e-05, "loss": 0.0909, "step": 76350 }, { "epoch": 7.2334785078583606, "grad_norm": 0.03632025793194771, "learning_rate": 9.503671442698142e-05, "loss": 0.0906, "step": 76400 }, { "epoch": 7.238212459761408, "grad_norm": 0.03497027978301048, "learning_rate": 9.502619453386354e-05, "loss": 0.0904, "step": 76450 }, { "epoch": 7.242946411664457, "grad_norm": 0.03678267449140549, "learning_rate": 9.501567464074565e-05, "loss": 0.0912, "step": 76500 }, { "epoch": 7.247680363567506, "grad_norm": 0.03432200849056244, "learning_rate": 9.500515474762777e-05, "loss": 0.091, "step": 76550 }, { "epoch": 7.2524143154705545, "grad_norm": 0.03545955941081047, "learning_rate": 9.499463485450988e-05, "loss": 0.0907, "step": 76600 }, { "epoch": 7.257148267373603, "grad_norm": 0.03792959824204445, "learning_rate": 9.4984114961392e-05, "loss": 0.0911, "step": 76650 }, { "epoch": 7.261882219276652, "grad_norm": 0.03558669611811638, "learning_rate": 9.497359506827412e-05, "loss": 0.091, "step": 76700 }, { "epoch": 7.266616171179701, "grad_norm": 0.03648349270224571, "learning_rate": 9.496307517515623e-05, "loss": 0.0908, "step": 76750 }, { "epoch": 7.271350123082749, "grad_norm": 0.03418143838644028, "learning_rate": 9.495255528203834e-05, "loss": 0.0913, "step": 76800 }, { "epoch": 7.276084074985798, "grad_norm": 0.03615843504667282, "learning_rate": 9.494203538892046e-05, "loss": 0.0909, "step": 76850 }, { "epoch": 7.280818026888847, "grad_norm": 0.03518952429294586, "learning_rate": 9.493151549580257e-05, "loss": 0.0908, "step": 76900 }, { "epoch": 7.285551978791895, "grad_norm": 0.03482253476977348, "learning_rate": 9.492099560268468e-05, "loss": 0.0906, "step": 76950 }, { "epoch": 7.290285930694944, "grad_norm": 0.0450206883251667, "learning_rate": 9.491047570956679e-05, "loss": 0.0915, "step": 77000 }, { "epoch": 7.295019882597993, "grad_norm": 0.035748545080423355, "learning_rate": 9.48999558164489e-05, "loss": 0.091, "step": 77050 }, { "epoch": 7.2997538345010415, "grad_norm": 0.03703412041068077, "learning_rate": 9.488943592333102e-05, "loss": 0.0908, "step": 77100 }, { "epoch": 7.30448778640409, "grad_norm": 0.03414078429341316, "learning_rate": 9.487891603021314e-05, "loss": 0.0908, "step": 77150 }, { "epoch": 7.309221738307139, "grad_norm": 0.03587920963764191, "learning_rate": 9.486839613709525e-05, "loss": 0.0912, "step": 77200 }, { "epoch": 7.313955690210188, "grad_norm": 0.03558387979865074, "learning_rate": 9.485787624397736e-05, "loss": 0.0912, "step": 77250 }, { "epoch": 7.318689642113236, "grad_norm": 0.035428378731012344, "learning_rate": 9.484735635085949e-05, "loss": 0.0913, "step": 77300 }, { "epoch": 7.323423594016285, "grad_norm": 0.036845169961452484, "learning_rate": 9.48368364577416e-05, "loss": 0.0907, "step": 77350 }, { "epoch": 7.328157545919334, "grad_norm": 0.033606432378292084, "learning_rate": 9.48263165646237e-05, "loss": 0.091, "step": 77400 }, { "epoch": 7.3328914978223825, "grad_norm": 0.03663976863026619, "learning_rate": 9.481579667150582e-05, "loss": 0.0909, "step": 77450 }, { "epoch": 7.337625449725431, "grad_norm": 0.03758930042386055, "learning_rate": 9.480527677838794e-05, "loss": 0.091, "step": 77500 }, { "epoch": 7.34235940162848, "grad_norm": 0.03498149290680885, "learning_rate": 9.479475688527005e-05, "loss": 0.0905, "step": 77550 }, { "epoch": 7.347093353531528, "grad_norm": 0.03457475081086159, "learning_rate": 9.478423699215216e-05, "loss": 0.0909, "step": 77600 }, { "epoch": 7.351827305434576, "grad_norm": 0.03619338944554329, "learning_rate": 9.477371709903428e-05, "loss": 0.0906, "step": 77650 }, { "epoch": 7.356561257337625, "grad_norm": 0.03569195419549942, "learning_rate": 9.476319720591639e-05, "loss": 0.0913, "step": 77700 }, { "epoch": 7.361295209240674, "grad_norm": 0.0385139063000679, "learning_rate": 9.475267731279852e-05, "loss": 0.091, "step": 77750 }, { "epoch": 7.3660291611437225, "grad_norm": 0.03362638130784035, "learning_rate": 9.474215741968063e-05, "loss": 0.0914, "step": 77800 }, { "epoch": 7.370763113046771, "grad_norm": 0.03561847284436226, "learning_rate": 9.473163752656274e-05, "loss": 0.0904, "step": 77850 }, { "epoch": 7.37549706494982, "grad_norm": 0.032196205109357834, "learning_rate": 9.472111763344484e-05, "loss": 0.0911, "step": 77900 }, { "epoch": 7.380231016852869, "grad_norm": 0.03408181667327881, "learning_rate": 9.471059774032697e-05, "loss": 0.0907, "step": 77950 }, { "epoch": 7.384964968755917, "grad_norm": 0.03846784681081772, "learning_rate": 9.470007784720908e-05, "loss": 0.0907, "step": 78000 }, { "epoch": 7.389698920658966, "grad_norm": 0.03372625261545181, "learning_rate": 9.468955795409119e-05, "loss": 0.0909, "step": 78050 }, { "epoch": 7.394432872562015, "grad_norm": 0.03525787591934204, "learning_rate": 9.46790380609733e-05, "loss": 0.0913, "step": 78100 }, { "epoch": 7.3991668244650635, "grad_norm": 0.03528589382767677, "learning_rate": 9.466851816785542e-05, "loss": 0.0912, "step": 78150 }, { "epoch": 7.403900776368112, "grad_norm": 0.03569139540195465, "learning_rate": 9.465799827473753e-05, "loss": 0.0907, "step": 78200 }, { "epoch": 7.408634728271161, "grad_norm": 0.036460064351558685, "learning_rate": 9.464747838161965e-05, "loss": 0.0914, "step": 78250 }, { "epoch": 7.41336868017421, "grad_norm": 0.036418572068214417, "learning_rate": 9.463695848850176e-05, "loss": 0.0909, "step": 78300 }, { "epoch": 7.418102632077258, "grad_norm": 0.038068193942308426, "learning_rate": 9.462643859538387e-05, "loss": 0.0911, "step": 78350 }, { "epoch": 7.422836583980307, "grad_norm": 0.03446298465132713, "learning_rate": 9.4615918702266e-05, "loss": 0.0906, "step": 78400 }, { "epoch": 7.427570535883356, "grad_norm": 0.03798232600092888, "learning_rate": 9.46053988091481e-05, "loss": 0.0906, "step": 78450 }, { "epoch": 7.432304487786404, "grad_norm": 0.03313804045319557, "learning_rate": 9.459487891603022e-05, "loss": 0.0908, "step": 78500 }, { "epoch": 7.437038439689453, "grad_norm": 0.03663364425301552, "learning_rate": 9.458435902291233e-05, "loss": 0.0907, "step": 78550 }, { "epoch": 7.441772391592502, "grad_norm": 0.033367931842803955, "learning_rate": 9.457383912979445e-05, "loss": 0.0908, "step": 78600 }, { "epoch": 7.44650634349555, "grad_norm": 0.035535719245672226, "learning_rate": 9.456331923667656e-05, "loss": 0.0907, "step": 78650 }, { "epoch": 7.451240295398598, "grad_norm": 0.03455916419625282, "learning_rate": 9.455279934355867e-05, "loss": 0.0909, "step": 78700 }, { "epoch": 7.455974247301647, "grad_norm": 0.03730084374547005, "learning_rate": 9.454227945044078e-05, "loss": 0.0905, "step": 78750 }, { "epoch": 7.460708199204696, "grad_norm": 0.03655786067247391, "learning_rate": 9.45317595573229e-05, "loss": 0.0907, "step": 78800 }, { "epoch": 7.4654421511077445, "grad_norm": 0.03296126425266266, "learning_rate": 9.452123966420502e-05, "loss": 0.0907, "step": 78850 }, { "epoch": 7.470176103010793, "grad_norm": 0.033590223640203476, "learning_rate": 9.451071977108713e-05, "loss": 0.0908, "step": 78900 }, { "epoch": 7.474910054913842, "grad_norm": 0.035664476454257965, "learning_rate": 9.450019987796924e-05, "loss": 0.0906, "step": 78950 }, { "epoch": 7.479644006816891, "grad_norm": 0.03316265344619751, "learning_rate": 9.448967998485135e-05, "loss": 0.0906, "step": 79000 }, { "epoch": 7.484377958719939, "grad_norm": 0.034786347299814224, "learning_rate": 9.447916009173348e-05, "loss": 0.0912, "step": 79050 }, { "epoch": 7.489111910622988, "grad_norm": 0.03463148698210716, "learning_rate": 9.446864019861559e-05, "loss": 0.0911, "step": 79100 }, { "epoch": 7.493845862526037, "grad_norm": 0.03497399389743805, "learning_rate": 9.44581203054977e-05, "loss": 0.0909, "step": 79150 }, { "epoch": 7.498579814429085, "grad_norm": 0.0354144461452961, "learning_rate": 9.44476004123798e-05, "loss": 0.0906, "step": 79200 }, { "epoch": 7.503313766332134, "grad_norm": 0.033602651208639145, "learning_rate": 9.443708051926193e-05, "loss": 0.0904, "step": 79250 }, { "epoch": 7.508047718235183, "grad_norm": 0.03594818338751793, "learning_rate": 9.442656062614404e-05, "loss": 0.0909, "step": 79300 }, { "epoch": 7.5127816701382315, "grad_norm": 0.03954744711518288, "learning_rate": 9.441604073302616e-05, "loss": 0.0904, "step": 79350 }, { "epoch": 7.51751562204128, "grad_norm": 0.03676968440413475, "learning_rate": 9.440552083990827e-05, "loss": 0.0906, "step": 79400 }, { "epoch": 7.522249573944329, "grad_norm": 0.03486942499876022, "learning_rate": 9.43950009467904e-05, "loss": 0.0909, "step": 79450 }, { "epoch": 7.526983525847378, "grad_norm": 0.034396957606077194, "learning_rate": 9.43844810536725e-05, "loss": 0.0902, "step": 79500 }, { "epoch": 7.531717477750426, "grad_norm": 0.03478725254535675, "learning_rate": 9.437396116055462e-05, "loss": 0.0903, "step": 79550 }, { "epoch": 7.536451429653475, "grad_norm": 0.03474056348204613, "learning_rate": 9.436344126743673e-05, "loss": 0.0906, "step": 79600 }, { "epoch": 7.541185381556524, "grad_norm": 0.03389711678028107, "learning_rate": 9.435292137431883e-05, "loss": 0.0908, "step": 79650 }, { "epoch": 7.545919333459572, "grad_norm": 0.03488745167851448, "learning_rate": 9.434240148120096e-05, "loss": 0.0907, "step": 79700 }, { "epoch": 7.550653285362621, "grad_norm": 0.03831624984741211, "learning_rate": 9.433188158808307e-05, "loss": 0.0908, "step": 79750 }, { "epoch": 7.55538723726567, "grad_norm": 0.03520908206701279, "learning_rate": 9.432136169496518e-05, "loss": 0.0903, "step": 79800 }, { "epoch": 7.560121189168718, "grad_norm": 0.035785701125860214, "learning_rate": 9.431084180184729e-05, "loss": 0.0901, "step": 79850 }, { "epoch": 7.564855141071766, "grad_norm": 0.03595658764243126, "learning_rate": 9.430032190872941e-05, "loss": 0.0907, "step": 79900 }, { "epoch": 7.569589092974815, "grad_norm": 0.035192620009183884, "learning_rate": 9.428980201561153e-05, "loss": 0.0907, "step": 79950 }, { "epoch": 7.574323044877864, "grad_norm": 0.03414284065365791, "learning_rate": 9.427928212249364e-05, "loss": 0.0907, "step": 80000 }, { "epoch": 7.574323044877864, "eval_avg_Novelty": 0.9024530082471283, "eval_avg_Uniqueness": 0.992262917476889, "eval_avg_Validity": 0.9883200000000001, "eval_avg_Validity * Uniqueness": 0.9806600000000001, "eval_avg_shape_similarity": 0.6553399349877933, "eval_avg_tanimoto_similarity": 0.13118647106510262, "eval_loss": 0.08812939375638962, "eval_max_shape_similarity": 0.7926943931987134, "eval_max_tanimoto_similarity": 0.2729412915395917, "eval_runtime": 656.5959, "eval_samples_per_second": 1.523, "eval_steps_per_second": 0.19, "step": 80000 }, { "epoch": 7.5790569967809125, "grad_norm": 0.03597468510270119, "learning_rate": 9.426876222937575e-05, "loss": 0.091, "step": 80050 }, { "epoch": 7.583790948683961, "grad_norm": 0.03511771932244301, "learning_rate": 9.425824233625786e-05, "loss": 0.0911, "step": 80100 }, { "epoch": 7.58852490058701, "grad_norm": 0.0369565449655056, "learning_rate": 9.424772244313999e-05, "loss": 0.0911, "step": 80150 }, { "epoch": 7.593258852490059, "grad_norm": 0.034867823123931885, "learning_rate": 9.42372025500221e-05, "loss": 0.0907, "step": 80200 }, { "epoch": 7.597992804393107, "grad_norm": 0.03257792443037033, "learning_rate": 9.42266826569042e-05, "loss": 0.0909, "step": 80250 }, { "epoch": 7.602726756296156, "grad_norm": 0.03518671542406082, "learning_rate": 9.421616276378632e-05, "loss": 0.0904, "step": 80300 }, { "epoch": 7.607460708199205, "grad_norm": 0.03323899582028389, "learning_rate": 9.420564287066844e-05, "loss": 0.0907, "step": 80350 }, { "epoch": 7.612194660102253, "grad_norm": 0.03413420170545578, "learning_rate": 9.419512297755055e-05, "loss": 0.0902, "step": 80400 }, { "epoch": 7.616928612005302, "grad_norm": 0.03593588247895241, "learning_rate": 9.418460308443267e-05, "loss": 0.0906, "step": 80450 }, { "epoch": 7.621662563908351, "grad_norm": 0.03374231606721878, "learning_rate": 9.417408319131478e-05, "loss": 0.0912, "step": 80500 }, { "epoch": 7.6263965158113995, "grad_norm": 0.034512653946876526, "learning_rate": 9.41635632981969e-05, "loss": 0.09, "step": 80550 }, { "epoch": 7.631130467714448, "grad_norm": 0.03302760794758797, "learning_rate": 9.415304340507901e-05, "loss": 0.0909, "step": 80600 }, { "epoch": 7.635864419617497, "grad_norm": 0.034932203590869904, "learning_rate": 9.414252351196112e-05, "loss": 0.0907, "step": 80650 }, { "epoch": 7.640598371520546, "grad_norm": 0.034199368208646774, "learning_rate": 9.413200361884323e-05, "loss": 0.0907, "step": 80700 }, { "epoch": 7.645332323423594, "grad_norm": 0.035285867750644684, "learning_rate": 9.412148372572534e-05, "loss": 0.0907, "step": 80750 }, { "epoch": 7.650066275326642, "grad_norm": 0.03542353957891464, "learning_rate": 9.411096383260747e-05, "loss": 0.0906, "step": 80800 }, { "epoch": 7.654800227229691, "grad_norm": 0.03440970554947853, "learning_rate": 9.410044393948958e-05, "loss": 0.0902, "step": 80850 }, { "epoch": 7.65953417913274, "grad_norm": 0.03434480354189873, "learning_rate": 9.408992404637169e-05, "loss": 0.091, "step": 80900 }, { "epoch": 7.664268131035788, "grad_norm": 0.03708739951252937, "learning_rate": 9.40794041532538e-05, "loss": 0.0904, "step": 80950 }, { "epoch": 7.669002082938837, "grad_norm": 0.031672656536102295, "learning_rate": 9.406888426013592e-05, "loss": 0.0905, "step": 81000 }, { "epoch": 7.673736034841886, "grad_norm": 0.035024259239435196, "learning_rate": 9.405836436701804e-05, "loss": 0.0907, "step": 81050 }, { "epoch": 7.678469986744934, "grad_norm": 0.03445885702967644, "learning_rate": 9.404784447390015e-05, "loss": 0.09, "step": 81100 }, { "epoch": 7.683203938647983, "grad_norm": 0.03739061951637268, "learning_rate": 9.403732458078226e-05, "loss": 0.0903, "step": 81150 }, { "epoch": 7.687937890551032, "grad_norm": 0.03601887822151184, "learning_rate": 9.402680468766439e-05, "loss": 0.0905, "step": 81200 }, { "epoch": 7.6926718424540805, "grad_norm": 0.03484649583697319, "learning_rate": 9.40162847945465e-05, "loss": 0.0901, "step": 81250 }, { "epoch": 7.697405794357129, "grad_norm": 0.037638407200574875, "learning_rate": 9.40057649014286e-05, "loss": 0.0906, "step": 81300 }, { "epoch": 7.702139746260178, "grad_norm": 0.0352952666580677, "learning_rate": 9.399524500831072e-05, "loss": 0.0906, "step": 81350 }, { "epoch": 7.706873698163227, "grad_norm": 0.034150127321481705, "learning_rate": 9.398472511519282e-05, "loss": 0.0906, "step": 81400 }, { "epoch": 7.711607650066275, "grad_norm": 0.035938385874032974, "learning_rate": 9.397420522207495e-05, "loss": 0.0907, "step": 81450 }, { "epoch": 7.716341601969324, "grad_norm": 0.03422851487994194, "learning_rate": 9.396368532895706e-05, "loss": 0.0906, "step": 81500 }, { "epoch": 7.721075553872373, "grad_norm": 0.03284232318401337, "learning_rate": 9.395316543583917e-05, "loss": 0.0901, "step": 81550 }, { "epoch": 7.7258095057754215, "grad_norm": 0.034758277237415314, "learning_rate": 9.394264554272129e-05, "loss": 0.0908, "step": 81600 }, { "epoch": 7.73054345767847, "grad_norm": 0.033993057906627655, "learning_rate": 9.393212564960341e-05, "loss": 0.0907, "step": 81650 }, { "epoch": 7.735277409581519, "grad_norm": 0.035159576684236526, "learning_rate": 9.392160575648552e-05, "loss": 0.0901, "step": 81700 }, { "epoch": 7.740011361484568, "grad_norm": 0.0365484245121479, "learning_rate": 9.391108586336763e-05, "loss": 0.0907, "step": 81750 }, { "epoch": 7.744745313387616, "grad_norm": 0.03543369472026825, "learning_rate": 9.390056597024974e-05, "loss": 0.0901, "step": 81800 }, { "epoch": 7.749479265290665, "grad_norm": 0.05164956673979759, "learning_rate": 9.389004607713187e-05, "loss": 0.0901, "step": 81850 }, { "epoch": 7.754213217193714, "grad_norm": 0.035167496651411057, "learning_rate": 9.387952618401398e-05, "loss": 0.0907, "step": 81900 }, { "epoch": 7.758947169096762, "grad_norm": 0.035663023591041565, "learning_rate": 9.386900629089609e-05, "loss": 0.0905, "step": 81950 }, { "epoch": 7.763681120999811, "grad_norm": 0.03488282486796379, "learning_rate": 9.38584863977782e-05, "loss": 0.0906, "step": 82000 }, { "epoch": 7.768415072902859, "grad_norm": 0.03413492441177368, "learning_rate": 9.38479665046603e-05, "loss": 0.0901, "step": 82050 }, { "epoch": 7.773149024805908, "grad_norm": 0.034813158214092255, "learning_rate": 9.383744661154243e-05, "loss": 0.0901, "step": 82100 }, { "epoch": 7.777882976708956, "grad_norm": 0.03392768278717995, "learning_rate": 9.382692671842455e-05, "loss": 0.0905, "step": 82150 }, { "epoch": 7.782616928612005, "grad_norm": 0.03505659103393555, "learning_rate": 9.381640682530666e-05, "loss": 0.0905, "step": 82200 }, { "epoch": 7.787350880515054, "grad_norm": 0.03661869466304779, "learning_rate": 9.380588693218877e-05, "loss": 0.0903, "step": 82250 }, { "epoch": 7.7920848324181025, "grad_norm": 0.035968050360679626, "learning_rate": 9.37953670390709e-05, "loss": 0.0906, "step": 82300 }, { "epoch": 7.796818784321151, "grad_norm": 0.03434693068265915, "learning_rate": 9.3784847145953e-05, "loss": 0.0906, "step": 82350 }, { "epoch": 7.8015527362242, "grad_norm": 0.03319226950407028, "learning_rate": 9.377432725283511e-05, "loss": 0.0906, "step": 82400 }, { "epoch": 7.806286688127249, "grad_norm": 0.035143669694662094, "learning_rate": 9.376380735971722e-05, "loss": 0.0901, "step": 82450 }, { "epoch": 7.811020640030297, "grad_norm": 0.03435252234339714, "learning_rate": 9.375328746659935e-05, "loss": 0.0903, "step": 82500 }, { "epoch": 7.815754591933346, "grad_norm": 0.03463250771164894, "learning_rate": 9.374276757348146e-05, "loss": 0.0901, "step": 82550 }, { "epoch": 7.820488543836395, "grad_norm": 0.034821294248104095, "learning_rate": 9.373224768036357e-05, "loss": 0.0901, "step": 82600 }, { "epoch": 7.825222495739443, "grad_norm": 0.038349561393260956, "learning_rate": 9.372172778724568e-05, "loss": 0.0903, "step": 82650 }, { "epoch": 7.829956447642492, "grad_norm": 0.03516952320933342, "learning_rate": 9.37112078941278e-05, "loss": 0.0905, "step": 82700 }, { "epoch": 7.834690399545541, "grad_norm": 0.034381426870822906, "learning_rate": 9.370068800100992e-05, "loss": 0.0907, "step": 82750 }, { "epoch": 7.8394243514485895, "grad_norm": 0.03374485671520233, "learning_rate": 9.369016810789203e-05, "loss": 0.0905, "step": 82800 }, { "epoch": 7.844158303351638, "grad_norm": 0.034575991332530975, "learning_rate": 9.367964821477414e-05, "loss": 0.0909, "step": 82850 }, { "epoch": 7.848892255254687, "grad_norm": 0.03410504013299942, "learning_rate": 9.366912832165625e-05, "loss": 0.0906, "step": 82900 }, { "epoch": 7.853626207157736, "grad_norm": 0.034955162554979324, "learning_rate": 9.365860842853838e-05, "loss": 0.0903, "step": 82950 }, { "epoch": 7.8583601590607834, "grad_norm": 0.03547879308462143, "learning_rate": 9.364808853542049e-05, "loss": 0.0902, "step": 83000 }, { "epoch": 7.863094110963832, "grad_norm": 0.035062871873378754, "learning_rate": 9.36375686423026e-05, "loss": 0.0902, "step": 83050 }, { "epoch": 7.867828062866881, "grad_norm": 0.03691587224602699, "learning_rate": 9.36270487491847e-05, "loss": 0.0902, "step": 83100 }, { "epoch": 7.87256201476993, "grad_norm": 0.034678421914577484, "learning_rate": 9.361652885606683e-05, "loss": 0.0908, "step": 83150 }, { "epoch": 7.877295966672978, "grad_norm": 0.03581734746694565, "learning_rate": 9.360600896294894e-05, "loss": 0.0904, "step": 83200 }, { "epoch": 7.882029918576027, "grad_norm": 0.03413325920701027, "learning_rate": 9.359548906983106e-05, "loss": 0.0904, "step": 83250 }, { "epoch": 7.886763870479076, "grad_norm": 0.03577188402414322, "learning_rate": 9.358496917671317e-05, "loss": 0.0901, "step": 83300 }, { "epoch": 7.891497822382124, "grad_norm": 0.03477451577782631, "learning_rate": 9.357444928359528e-05, "loss": 0.0906, "step": 83350 }, { "epoch": 7.896231774285173, "grad_norm": 0.034547314047813416, "learning_rate": 9.35639293904774e-05, "loss": 0.0909, "step": 83400 }, { "epoch": 7.900965726188222, "grad_norm": 0.03519173711538315, "learning_rate": 9.355340949735951e-05, "loss": 0.0904, "step": 83450 }, { "epoch": 7.9056996780912705, "grad_norm": 0.034424714744091034, "learning_rate": 9.354288960424162e-05, "loss": 0.0908, "step": 83500 }, { "epoch": 7.910433629994319, "grad_norm": 0.03486781567335129, "learning_rate": 9.353236971112373e-05, "loss": 0.0903, "step": 83550 }, { "epoch": 7.915167581897368, "grad_norm": 0.03313245251774788, "learning_rate": 9.352184981800586e-05, "loss": 0.0904, "step": 83600 }, { "epoch": 7.919901533800417, "grad_norm": 0.03502391651272774, "learning_rate": 9.351132992488797e-05, "loss": 0.0907, "step": 83650 }, { "epoch": 7.924635485703465, "grad_norm": 0.035549841821193695, "learning_rate": 9.350081003177008e-05, "loss": 0.0904, "step": 83700 }, { "epoch": 7.929369437606514, "grad_norm": 0.036509208381175995, "learning_rate": 9.349029013865219e-05, "loss": 0.0904, "step": 83750 }, { "epoch": 7.934103389509563, "grad_norm": 0.03442204371094704, "learning_rate": 9.347977024553431e-05, "loss": 0.0903, "step": 83800 }, { "epoch": 7.938837341412611, "grad_norm": 0.03411319479346275, "learning_rate": 9.346925035241643e-05, "loss": 0.0903, "step": 83850 }, { "epoch": 7.94357129331566, "grad_norm": 0.036737535148859024, "learning_rate": 9.345873045929854e-05, "loss": 0.0909, "step": 83900 }, { "epoch": 7.948305245218709, "grad_norm": 0.03534756600856781, "learning_rate": 9.344821056618065e-05, "loss": 0.0905, "step": 83950 }, { "epoch": 7.9530391971217576, "grad_norm": 0.03692340850830078, "learning_rate": 9.343769067306276e-05, "loss": 0.0903, "step": 84000 }, { "epoch": 7.957773149024806, "grad_norm": 0.03461628779768944, "learning_rate": 9.342717077994489e-05, "loss": 0.0901, "step": 84050 }, { "epoch": 7.962507100927855, "grad_norm": 0.03366315737366676, "learning_rate": 9.3416650886827e-05, "loss": 0.0904, "step": 84100 }, { "epoch": 7.967241052830904, "grad_norm": 0.03488033264875412, "learning_rate": 9.34061309937091e-05, "loss": 0.0897, "step": 84150 }, { "epoch": 7.971975004733952, "grad_norm": 0.03374219685792923, "learning_rate": 9.339561110059121e-05, "loss": 0.0904, "step": 84200 }, { "epoch": 7.976708956637, "grad_norm": 0.035901136696338654, "learning_rate": 9.338509120747334e-05, "loss": 0.09, "step": 84250 }, { "epoch": 7.981442908540049, "grad_norm": 0.03753877803683281, "learning_rate": 9.337457131435545e-05, "loss": 0.0903, "step": 84300 }, { "epoch": 7.986176860443098, "grad_norm": 0.034322191029787064, "learning_rate": 9.336405142123756e-05, "loss": 0.0904, "step": 84350 }, { "epoch": 7.990910812346146, "grad_norm": 0.035200100392103195, "learning_rate": 9.335353152811968e-05, "loss": 0.0897, "step": 84400 }, { "epoch": 7.995644764249195, "grad_norm": 0.03752836585044861, "learning_rate": 9.33430116350018e-05, "loss": 0.0905, "step": 84450 }, { "epoch": 8.000378716152245, "grad_norm": 0.03498122841119766, "learning_rate": 9.333249174188391e-05, "loss": 0.0898, "step": 84500 }, { "epoch": 8.005112668055293, "grad_norm": 0.0336124487221241, "learning_rate": 9.332197184876602e-05, "loss": 0.0891, "step": 84550 }, { "epoch": 8.009846619958342, "grad_norm": 0.03513399884104729, "learning_rate": 9.331145195564813e-05, "loss": 0.0889, "step": 84600 }, { "epoch": 8.01458057186139, "grad_norm": 0.035962630063295364, "learning_rate": 9.330093206253024e-05, "loss": 0.089, "step": 84650 }, { "epoch": 8.01931452376444, "grad_norm": 0.03725753724575043, "learning_rate": 9.329041216941237e-05, "loss": 0.0888, "step": 84700 }, { "epoch": 8.024048475667486, "grad_norm": 0.0353713184595108, "learning_rate": 9.327989227629448e-05, "loss": 0.0895, "step": 84750 }, { "epoch": 8.028782427570535, "grad_norm": 0.03612508252263069, "learning_rate": 9.326937238317659e-05, "loss": 0.0893, "step": 84800 }, { "epoch": 8.033516379473584, "grad_norm": 0.03491365164518356, "learning_rate": 9.32588524900587e-05, "loss": 0.0896, "step": 84850 }, { "epoch": 8.038250331376632, "grad_norm": 0.035322483628988266, "learning_rate": 9.324833259694082e-05, "loss": 0.0894, "step": 84900 }, { "epoch": 8.042984283279681, "grad_norm": 0.037159908562898636, "learning_rate": 9.323781270382294e-05, "loss": 0.0894, "step": 84950 }, { "epoch": 8.04771823518273, "grad_norm": 0.035533156245946884, "learning_rate": 9.322729281070505e-05, "loss": 0.0893, "step": 85000 }, { "epoch": 8.04771823518273, "eval_avg_Novelty": 0.9035116478482912, "eval_avg_Uniqueness": 0.9886673344893895, "eval_avg_Validity": 0.9877, "eval_avg_Validity * Uniqueness": 0.97648, "eval_avg_shape_similarity": 0.6582214905495603, "eval_avg_tanimoto_similarity": 0.13201302242402313, "eval_loss": 0.08742506057024002, "eval_max_shape_similarity": 0.7948071723501338, "eval_max_tanimoto_similarity": 0.2780529947929432, "eval_runtime": 654.2099, "eval_samples_per_second": 1.529, "eval_steps_per_second": 0.191, "step": 85000 }, { "epoch": 8.052452187085779, "grad_norm": 0.036575522273778915, "learning_rate": 9.321677291758716e-05, "loss": 0.0897, "step": 85050 }, { "epoch": 8.057186138988827, "grad_norm": 0.03700465336441994, "learning_rate": 9.320625302446928e-05, "loss": 0.0895, "step": 85100 }, { "epoch": 8.061920090891876, "grad_norm": 0.03618080914020538, "learning_rate": 9.31957331313514e-05, "loss": 0.0891, "step": 85150 }, { "epoch": 8.066654042794925, "grad_norm": 0.034270990639925, "learning_rate": 9.31852132382335e-05, "loss": 0.0892, "step": 85200 }, { "epoch": 8.071387994697973, "grad_norm": 0.03316759318113327, "learning_rate": 9.317469334511561e-05, "loss": 0.0896, "step": 85250 }, { "epoch": 8.076121946601022, "grad_norm": 0.03631526231765747, "learning_rate": 9.316417345199772e-05, "loss": 0.0895, "step": 85300 }, { "epoch": 8.08085589850407, "grad_norm": 0.03811885043978691, "learning_rate": 9.315365355887985e-05, "loss": 0.0898, "step": 85350 }, { "epoch": 8.08558985040712, "grad_norm": 0.03542526438832283, "learning_rate": 9.314313366576196e-05, "loss": 0.0896, "step": 85400 }, { "epoch": 8.090323802310168, "grad_norm": 0.03651528060436249, "learning_rate": 9.313261377264407e-05, "loss": 0.0896, "step": 85450 }, { "epoch": 8.095057754213217, "grad_norm": 0.03496529534459114, "learning_rate": 9.312209387952619e-05, "loss": 0.0891, "step": 85500 }, { "epoch": 8.099791706116266, "grad_norm": 0.03495814651250839, "learning_rate": 9.311157398640831e-05, "loss": 0.0894, "step": 85550 }, { "epoch": 8.104525658019314, "grad_norm": 0.03679545968770981, "learning_rate": 9.310105409329042e-05, "loss": 0.0892, "step": 85600 }, { "epoch": 8.109259609922363, "grad_norm": 0.03719190135598183, "learning_rate": 9.309053420017253e-05, "loss": 0.0894, "step": 85650 }, { "epoch": 8.113993561825412, "grad_norm": 0.03509008139371872, "learning_rate": 9.308001430705464e-05, "loss": 0.0893, "step": 85700 }, { "epoch": 8.11872751372846, "grad_norm": 0.03678113594651222, "learning_rate": 9.306949441393677e-05, "loss": 0.0893, "step": 85750 }, { "epoch": 8.12346146563151, "grad_norm": 0.033337708562612534, "learning_rate": 9.305897452081888e-05, "loss": 0.0889, "step": 85800 }, { "epoch": 8.128195417534558, "grad_norm": 0.03493291139602661, "learning_rate": 9.304845462770099e-05, "loss": 0.0896, "step": 85850 }, { "epoch": 8.132929369437607, "grad_norm": 0.03503255173563957, "learning_rate": 9.30379347345831e-05, "loss": 0.0891, "step": 85900 }, { "epoch": 8.137663321340655, "grad_norm": 0.03669406846165657, "learning_rate": 9.30274148414652e-05, "loss": 0.0894, "step": 85950 }, { "epoch": 8.142397273243704, "grad_norm": 0.034804001450538635, "learning_rate": 9.301689494834733e-05, "loss": 0.0893, "step": 86000 }, { "epoch": 8.147131225146753, "grad_norm": 0.03809574991464615, "learning_rate": 9.300637505522944e-05, "loss": 0.0897, "step": 86050 }, { "epoch": 8.151865177049801, "grad_norm": 0.0349472276866436, "learning_rate": 9.299585516211156e-05, "loss": 0.0891, "step": 86100 }, { "epoch": 8.15659912895285, "grad_norm": 0.03327813744544983, "learning_rate": 9.298533526899367e-05, "loss": 0.0893, "step": 86150 }, { "epoch": 8.161333080855899, "grad_norm": 0.0348304882645607, "learning_rate": 9.29748153758758e-05, "loss": 0.0893, "step": 86200 }, { "epoch": 8.166067032758948, "grad_norm": 0.03406568616628647, "learning_rate": 9.29642954827579e-05, "loss": 0.0891, "step": 86250 }, { "epoch": 8.170800984661996, "grad_norm": 0.03584500029683113, "learning_rate": 9.295377558964001e-05, "loss": 0.0895, "step": 86300 }, { "epoch": 8.175534936565045, "grad_norm": 0.03438955545425415, "learning_rate": 9.294325569652212e-05, "loss": 0.0895, "step": 86350 }, { "epoch": 8.180268888468094, "grad_norm": 0.03416337072849274, "learning_rate": 9.293273580340425e-05, "loss": 0.0894, "step": 86400 }, { "epoch": 8.185002840371142, "grad_norm": 0.03367821127176285, "learning_rate": 9.292221591028636e-05, "loss": 0.089, "step": 86450 }, { "epoch": 8.189736792274191, "grad_norm": 0.03461367264389992, "learning_rate": 9.291169601716847e-05, "loss": 0.0898, "step": 86500 }, { "epoch": 8.19447074417724, "grad_norm": 0.035692863166332245, "learning_rate": 9.290117612405058e-05, "loss": 0.0892, "step": 86550 }, { "epoch": 8.199204696080288, "grad_norm": 0.03324535861611366, "learning_rate": 9.28906562309327e-05, "loss": 0.0893, "step": 86600 }, { "epoch": 8.203938647983337, "grad_norm": 0.03572310879826546, "learning_rate": 9.288013633781482e-05, "loss": 0.0899, "step": 86650 }, { "epoch": 8.208672599886386, "grad_norm": 0.0359930545091629, "learning_rate": 9.286961644469693e-05, "loss": 0.0897, "step": 86700 }, { "epoch": 8.213406551789435, "grad_norm": 0.03468817099928856, "learning_rate": 9.285909655157904e-05, "loss": 0.0894, "step": 86750 }, { "epoch": 8.218140503692483, "grad_norm": 0.03463022783398628, "learning_rate": 9.284857665846115e-05, "loss": 0.0892, "step": 86800 }, { "epoch": 8.222874455595532, "grad_norm": 0.03516724333167076, "learning_rate": 9.283805676534327e-05, "loss": 0.0893, "step": 86850 }, { "epoch": 8.227608407498579, "grad_norm": 0.036517176777124405, "learning_rate": 9.282753687222538e-05, "loss": 0.0895, "step": 86900 }, { "epoch": 8.232342359401628, "grad_norm": 0.033956024795770645, "learning_rate": 9.28170169791075e-05, "loss": 0.0892, "step": 86950 }, { "epoch": 8.237076311304676, "grad_norm": 0.035822801291942596, "learning_rate": 9.28064970859896e-05, "loss": 0.0895, "step": 87000 }, { "epoch": 8.241810263207725, "grad_norm": 0.03610614314675331, "learning_rate": 9.279597719287173e-05, "loss": 0.0898, "step": 87050 }, { "epoch": 8.246544215110774, "grad_norm": 0.03623919188976288, "learning_rate": 9.278545729975384e-05, "loss": 0.0897, "step": 87100 }, { "epoch": 8.251278167013822, "grad_norm": 0.03408971056342125, "learning_rate": 9.277493740663595e-05, "loss": 0.0899, "step": 87150 }, { "epoch": 8.256012118916871, "grad_norm": 0.03719974681735039, "learning_rate": 9.276441751351807e-05, "loss": 0.0897, "step": 87200 }, { "epoch": 8.26074607081992, "grad_norm": 0.03420363739132881, "learning_rate": 9.275389762040018e-05, "loss": 0.0891, "step": 87250 }, { "epoch": 8.265480022722969, "grad_norm": 0.034431345760822296, "learning_rate": 9.27433777272823e-05, "loss": 0.0892, "step": 87300 }, { "epoch": 8.270213974626017, "grad_norm": 0.03502023220062256, "learning_rate": 9.273285783416441e-05, "loss": 0.0894, "step": 87350 }, { "epoch": 8.274947926529066, "grad_norm": 0.034283559769392014, "learning_rate": 9.272233794104652e-05, "loss": 0.0894, "step": 87400 }, { "epoch": 8.279681878432115, "grad_norm": 0.03567558899521828, "learning_rate": 9.271181804792863e-05, "loss": 0.0894, "step": 87450 }, { "epoch": 8.284415830335163, "grad_norm": 0.034191615879535675, "learning_rate": 9.270129815481076e-05, "loss": 0.0894, "step": 87500 }, { "epoch": 8.289149782238212, "grad_norm": 0.03584550693631172, "learning_rate": 9.269077826169287e-05, "loss": 0.0889, "step": 87550 }, { "epoch": 8.29388373414126, "grad_norm": 0.03573288768529892, "learning_rate": 9.268025836857498e-05, "loss": 0.0895, "step": 87600 }, { "epoch": 8.29861768604431, "grad_norm": 0.03401535376906395, "learning_rate": 9.266973847545708e-05, "loss": 0.0897, "step": 87650 }, { "epoch": 8.303351637947358, "grad_norm": 0.035480428487062454, "learning_rate": 9.265921858233921e-05, "loss": 0.0892, "step": 87700 }, { "epoch": 8.308085589850407, "grad_norm": 0.03434111922979355, "learning_rate": 9.264869868922133e-05, "loss": 0.089, "step": 87750 }, { "epoch": 8.312819541753456, "grad_norm": 0.03530208766460419, "learning_rate": 9.263817879610344e-05, "loss": 0.0889, "step": 87800 }, { "epoch": 8.317553493656504, "grad_norm": 0.03658582270145416, "learning_rate": 9.262765890298555e-05, "loss": 0.0897, "step": 87850 }, { "epoch": 8.322287445559553, "grad_norm": 0.036414869129657745, "learning_rate": 9.261713900986766e-05, "loss": 0.0893, "step": 87900 }, { "epoch": 8.327021397462602, "grad_norm": 0.03523615002632141, "learning_rate": 9.260661911674978e-05, "loss": 0.0891, "step": 87950 }, { "epoch": 8.33175534936565, "grad_norm": 0.03705449029803276, "learning_rate": 9.25960992236319e-05, "loss": 0.0892, "step": 88000 }, { "epoch": 8.3364893012687, "grad_norm": 0.03525237366557121, "learning_rate": 9.2585579330514e-05, "loss": 0.0891, "step": 88050 }, { "epoch": 8.341223253171748, "grad_norm": 0.03469977527856827, "learning_rate": 9.257505943739611e-05, "loss": 0.0894, "step": 88100 }, { "epoch": 8.345957205074797, "grad_norm": 0.03501908481121063, "learning_rate": 9.256453954427824e-05, "loss": 0.0893, "step": 88150 }, { "epoch": 8.350691156977845, "grad_norm": 0.035078831017017365, "learning_rate": 9.255401965116035e-05, "loss": 0.0895, "step": 88200 }, { "epoch": 8.355425108880894, "grad_norm": 0.03777344524860382, "learning_rate": 9.254349975804246e-05, "loss": 0.0896, "step": 88250 }, { "epoch": 8.360159060783943, "grad_norm": 0.03565175458788872, "learning_rate": 9.253297986492458e-05, "loss": 0.0891, "step": 88300 }, { "epoch": 8.364893012686991, "grad_norm": 0.03431559354066849, "learning_rate": 9.252245997180669e-05, "loss": 0.089, "step": 88350 }, { "epoch": 8.36962696459004, "grad_norm": 0.034716587513685226, "learning_rate": 9.251194007868881e-05, "loss": 0.0887, "step": 88400 }, { "epoch": 8.374360916493089, "grad_norm": 0.04169182851910591, "learning_rate": 9.250142018557092e-05, "loss": 0.0892, "step": 88450 }, { "epoch": 8.379094868396137, "grad_norm": 0.033622268587350845, "learning_rate": 9.249090029245303e-05, "loss": 0.0899, "step": 88500 }, { "epoch": 8.383828820299186, "grad_norm": 0.03371555358171463, "learning_rate": 9.248038039933514e-05, "loss": 0.0893, "step": 88550 }, { "epoch": 8.388562772202235, "grad_norm": 0.03620189428329468, "learning_rate": 9.246986050621726e-05, "loss": 0.0899, "step": 88600 }, { "epoch": 8.393296724105284, "grad_norm": 0.03442249819636345, "learning_rate": 9.245934061309937e-05, "loss": 0.0892, "step": 88650 }, { "epoch": 8.398030676008332, "grad_norm": 0.03719431534409523, "learning_rate": 9.244882071998148e-05, "loss": 0.0894, "step": 88700 }, { "epoch": 8.402764627911381, "grad_norm": 0.03769489750266075, "learning_rate": 9.24383008268636e-05, "loss": 0.0896, "step": 88750 }, { "epoch": 8.40749857981443, "grad_norm": 0.0353645458817482, "learning_rate": 9.242778093374572e-05, "loss": 0.0893, "step": 88800 }, { "epoch": 8.412232531717478, "grad_norm": 0.03524545580148697, "learning_rate": 9.241726104062783e-05, "loss": 0.0889, "step": 88850 }, { "epoch": 8.416966483620527, "grad_norm": 0.03639794886112213, "learning_rate": 9.240674114750995e-05, "loss": 0.0891, "step": 88900 }, { "epoch": 8.421700435523576, "grad_norm": 0.03698810562491417, "learning_rate": 9.239622125439206e-05, "loss": 0.0892, "step": 88950 }, { "epoch": 8.426434387426625, "grad_norm": 0.033952534198760986, "learning_rate": 9.238570136127417e-05, "loss": 0.0894, "step": 89000 }, { "epoch": 8.431168339329673, "grad_norm": 0.035540465265512466, "learning_rate": 9.23751814681563e-05, "loss": 0.0891, "step": 89050 }, { "epoch": 8.435902291232722, "grad_norm": 0.0353049598634243, "learning_rate": 9.23646615750384e-05, "loss": 0.0889, "step": 89100 }, { "epoch": 8.44063624313577, "grad_norm": 0.03482753038406372, "learning_rate": 9.235414168192051e-05, "loss": 0.0894, "step": 89150 }, { "epoch": 8.445370195038818, "grad_norm": 0.03401787579059601, "learning_rate": 9.234362178880262e-05, "loss": 0.0898, "step": 89200 }, { "epoch": 8.450104146941866, "grad_norm": 0.035807978361845016, "learning_rate": 9.233310189568475e-05, "loss": 0.0894, "step": 89250 }, { "epoch": 8.454838098844915, "grad_norm": 0.035706110298633575, "learning_rate": 9.232258200256686e-05, "loss": 0.0893, "step": 89300 }, { "epoch": 8.459572050747964, "grad_norm": 0.03315034136176109, "learning_rate": 9.231206210944897e-05, "loss": 0.0893, "step": 89350 }, { "epoch": 8.464306002651012, "grad_norm": 0.03349679335951805, "learning_rate": 9.230154221633109e-05, "loss": 0.0892, "step": 89400 }, { "epoch": 8.469039954554061, "grad_norm": 0.035539887845516205, "learning_rate": 9.229102232321321e-05, "loss": 0.0893, "step": 89450 }, { "epoch": 8.47377390645711, "grad_norm": 0.034273043274879456, "learning_rate": 9.228050243009532e-05, "loss": 0.0889, "step": 89500 }, { "epoch": 8.478507858360159, "grad_norm": 0.035338129848241806, "learning_rate": 9.226998253697743e-05, "loss": 0.0895, "step": 89550 }, { "epoch": 8.483241810263207, "grad_norm": 0.0364101268351078, "learning_rate": 9.225946264385954e-05, "loss": 0.0899, "step": 89600 }, { "epoch": 8.487975762166256, "grad_norm": 0.03727158531546593, "learning_rate": 9.224894275074165e-05, "loss": 0.0895, "step": 89650 }, { "epoch": 8.492709714069305, "grad_norm": 0.036234743893146515, "learning_rate": 9.223842285762377e-05, "loss": 0.0893, "step": 89700 }, { "epoch": 8.497443665972353, "grad_norm": 0.035175811499357224, "learning_rate": 9.222790296450588e-05, "loss": 0.0895, "step": 89750 }, { "epoch": 8.502177617875402, "grad_norm": 0.03580349311232567, "learning_rate": 9.2217383071388e-05, "loss": 0.0894, "step": 89800 }, { "epoch": 8.50691156977845, "grad_norm": 0.03416117653250694, "learning_rate": 9.22068631782701e-05, "loss": 0.0897, "step": 89850 }, { "epoch": 8.5116455216815, "grad_norm": 0.0348518043756485, "learning_rate": 9.219634328515223e-05, "loss": 0.0891, "step": 89900 }, { "epoch": 8.516379473584548, "grad_norm": 0.03828008845448494, "learning_rate": 9.218582339203434e-05, "loss": 0.089, "step": 89950 }, { "epoch": 8.521113425487597, "grad_norm": 0.03375520184636116, "learning_rate": 9.217530349891646e-05, "loss": 0.0894, "step": 90000 }, { "epoch": 8.521113425487597, "eval_avg_Novelty": 0.9052101123771945, "eval_avg_Uniqueness": 0.9884061018866382, "eval_avg_Validity": 0.98946, "eval_avg_Validity * Uniqueness": 0.97796, "eval_avg_shape_similarity": 0.6553630226385052, "eval_avg_tanimoto_similarity": 0.13286878496211305, "eval_loss": 0.08692934364080429, "eval_max_shape_similarity": 0.7950309876099401, "eval_max_tanimoto_similarity": 0.2807216008011718, "eval_runtime": 629.7249, "eval_samples_per_second": 1.588, "eval_steps_per_second": 0.198, "step": 90000 }, { "epoch": 8.525847377390646, "grad_norm": 0.03466876968741417, "learning_rate": 9.216478360579857e-05, "loss": 0.0893, "step": 90050 }, { "epoch": 8.530581329293694, "grad_norm": 0.03595936298370361, "learning_rate": 9.215426371268069e-05, "loss": 0.0892, "step": 90100 }, { "epoch": 8.535315281196743, "grad_norm": 0.03652411699295044, "learning_rate": 9.21437438195628e-05, "loss": 0.089, "step": 90150 }, { "epoch": 8.540049233099792, "grad_norm": 0.034498751163482666, "learning_rate": 9.213322392644491e-05, "loss": 0.0893, "step": 90200 }, { "epoch": 8.54478318500284, "grad_norm": 0.035562366247177124, "learning_rate": 9.212270403332702e-05, "loss": 0.0892, "step": 90250 }, { "epoch": 8.549517136905889, "grad_norm": 0.03516793251037598, "learning_rate": 9.211218414020913e-05, "loss": 0.0894, "step": 90300 }, { "epoch": 8.554251088808938, "grad_norm": 0.03435048088431358, "learning_rate": 9.210166424709125e-05, "loss": 0.0888, "step": 90350 }, { "epoch": 8.558985040711987, "grad_norm": 0.035077162086963654, "learning_rate": 9.209114435397336e-05, "loss": 0.0886, "step": 90400 }, { "epoch": 8.563718992615035, "grad_norm": 0.03504335880279541, "learning_rate": 9.208062446085547e-05, "loss": 0.0895, "step": 90450 }, { "epoch": 8.568452944518084, "grad_norm": 0.03459729626774788, "learning_rate": 9.20701045677376e-05, "loss": 0.0892, "step": 90500 }, { "epoch": 8.573186896421133, "grad_norm": 0.03510095924139023, "learning_rate": 9.205958467461972e-05, "loss": 0.0892, "step": 90550 }, { "epoch": 8.577920848324181, "grad_norm": 0.034750137478113174, "learning_rate": 9.204906478150183e-05, "loss": 0.0895, "step": 90600 }, { "epoch": 8.58265480022723, "grad_norm": 0.036796342581510544, "learning_rate": 9.203854488838394e-05, "loss": 0.0893, "step": 90650 }, { "epoch": 8.587388752130279, "grad_norm": 0.034933045506477356, "learning_rate": 9.202802499526605e-05, "loss": 0.0895, "step": 90700 }, { "epoch": 8.592122704033327, "grad_norm": 0.03287547826766968, "learning_rate": 9.201750510214817e-05, "loss": 0.0892, "step": 90750 }, { "epoch": 8.596856655936376, "grad_norm": 0.03593101724982262, "learning_rate": 9.200698520903028e-05, "loss": 0.0888, "step": 90800 }, { "epoch": 8.601590607839425, "grad_norm": 0.033724915236234665, "learning_rate": 9.199646531591239e-05, "loss": 0.0891, "step": 90850 }, { "epoch": 8.606324559742474, "grad_norm": 0.03633543476462364, "learning_rate": 9.19859454227945e-05, "loss": 0.0889, "step": 90900 }, { "epoch": 8.611058511645522, "grad_norm": 0.03442133963108063, "learning_rate": 9.197542552967661e-05, "loss": 0.0893, "step": 90950 }, { "epoch": 8.615792463548571, "grad_norm": 0.03601186349987984, "learning_rate": 9.196490563655874e-05, "loss": 0.0894, "step": 91000 }, { "epoch": 8.62052641545162, "grad_norm": 0.03487648814916611, "learning_rate": 9.195438574344085e-05, "loss": 0.0893, "step": 91050 }, { "epoch": 8.625260367354668, "grad_norm": 0.03474443033337593, "learning_rate": 9.194386585032297e-05, "loss": 0.0892, "step": 91100 }, { "epoch": 8.629994319257717, "grad_norm": 0.036037832498550415, "learning_rate": 9.193334595720508e-05, "loss": 0.0896, "step": 91150 }, { "epoch": 8.634728271160766, "grad_norm": 0.03534380719065666, "learning_rate": 9.19228260640872e-05, "loss": 0.089, "step": 91200 }, { "epoch": 8.639462223063813, "grad_norm": 0.03344549611210823, "learning_rate": 9.191230617096931e-05, "loss": 0.0891, "step": 91250 }, { "epoch": 8.644196174966861, "grad_norm": 0.034004781395196915, "learning_rate": 9.190178627785142e-05, "loss": 0.0891, "step": 91300 }, { "epoch": 8.64893012686991, "grad_norm": 0.03435111790895462, "learning_rate": 9.189126638473353e-05, "loss": 0.0891, "step": 91350 }, { "epoch": 8.653664078772959, "grad_norm": 0.03545021265745163, "learning_rate": 9.188074649161565e-05, "loss": 0.0896, "step": 91400 }, { "epoch": 8.658398030676008, "grad_norm": 0.03554316982626915, "learning_rate": 9.187022659849776e-05, "loss": 0.0896, "step": 91450 }, { "epoch": 8.663131982579056, "grad_norm": 0.03505297377705574, "learning_rate": 9.185970670537987e-05, "loss": 0.0895, "step": 91500 }, { "epoch": 8.667865934482105, "grad_norm": 0.03535406291484833, "learning_rate": 9.184918681226198e-05, "loss": 0.0892, "step": 91550 }, { "epoch": 8.672599886385154, "grad_norm": 0.03373999521136284, "learning_rate": 9.183866691914411e-05, "loss": 0.0892, "step": 91600 }, { "epoch": 8.677333838288202, "grad_norm": 0.034033406525850296, "learning_rate": 9.182814702602622e-05, "loss": 0.0894, "step": 91650 }, { "epoch": 8.682067790191251, "grad_norm": 0.035433001816272736, "learning_rate": 9.181762713290834e-05, "loss": 0.0889, "step": 91700 }, { "epoch": 8.6868017420943, "grad_norm": 0.036347996443510056, "learning_rate": 9.180710723979045e-05, "loss": 0.0891, "step": 91750 }, { "epoch": 8.691535693997348, "grad_norm": 0.033606890588998795, "learning_rate": 9.179658734667256e-05, "loss": 0.0888, "step": 91800 }, { "epoch": 8.696269645900397, "grad_norm": 0.03363615274429321, "learning_rate": 9.178606745355468e-05, "loss": 0.0891, "step": 91850 }, { "epoch": 8.701003597803446, "grad_norm": 0.035674694925546646, "learning_rate": 9.177554756043679e-05, "loss": 0.0891, "step": 91900 }, { "epoch": 8.705737549706495, "grad_norm": 0.033810414373874664, "learning_rate": 9.17650276673189e-05, "loss": 0.0894, "step": 91950 }, { "epoch": 8.710471501609543, "grad_norm": 0.03498999401926994, "learning_rate": 9.175450777420101e-05, "loss": 0.0891, "step": 92000 }, { "epoch": 8.715205453512592, "grad_norm": 0.03421035036444664, "learning_rate": 9.174398788108314e-05, "loss": 0.0889, "step": 92050 }, { "epoch": 8.71993940541564, "grad_norm": 0.035702936351299286, "learning_rate": 9.173346798796525e-05, "loss": 0.0892, "step": 92100 }, { "epoch": 8.72467335731869, "grad_norm": 0.03320872038602829, "learning_rate": 9.172294809484735e-05, "loss": 0.089, "step": 92150 }, { "epoch": 8.729407309221738, "grad_norm": 0.03423503786325455, "learning_rate": 9.171242820172948e-05, "loss": 0.0887, "step": 92200 }, { "epoch": 8.734141261124787, "grad_norm": 0.03330320119857788, "learning_rate": 9.170190830861159e-05, "loss": 0.0894, "step": 92250 }, { "epoch": 8.738875213027836, "grad_norm": 0.033409081399440765, "learning_rate": 9.169138841549371e-05, "loss": 0.089, "step": 92300 }, { "epoch": 8.743609164930884, "grad_norm": 0.03592902421951294, "learning_rate": 9.168086852237582e-05, "loss": 0.0891, "step": 92350 }, { "epoch": 8.748343116833933, "grad_norm": 0.03387914225459099, "learning_rate": 9.167034862925793e-05, "loss": 0.089, "step": 92400 }, { "epoch": 8.753077068736982, "grad_norm": 0.03555583953857422, "learning_rate": 9.165982873614004e-05, "loss": 0.089, "step": 92450 }, { "epoch": 8.75781102064003, "grad_norm": 0.03361491486430168, "learning_rate": 9.164930884302216e-05, "loss": 0.0893, "step": 92500 }, { "epoch": 8.762544972543079, "grad_norm": 0.03832251578569412, "learning_rate": 9.163878894990427e-05, "loss": 0.0894, "step": 92550 }, { "epoch": 8.767278924446128, "grad_norm": 0.03515376150608063, "learning_rate": 9.162826905678638e-05, "loss": 0.089, "step": 92600 }, { "epoch": 8.772012876349176, "grad_norm": 0.0372282937169075, "learning_rate": 9.161774916366849e-05, "loss": 0.0893, "step": 92650 }, { "epoch": 8.776746828252225, "grad_norm": 0.03518565744161606, "learning_rate": 9.160722927055062e-05, "loss": 0.089, "step": 92700 }, { "epoch": 8.781480780155274, "grad_norm": 0.03385953977704048, "learning_rate": 9.159670937743273e-05, "loss": 0.0887, "step": 92750 }, { "epoch": 8.786214732058323, "grad_norm": 0.033925529569387436, "learning_rate": 9.158618948431485e-05, "loss": 0.0888, "step": 92800 }, { "epoch": 8.790948683961371, "grad_norm": 0.035033825784921646, "learning_rate": 9.157566959119696e-05, "loss": 0.089, "step": 92850 }, { "epoch": 8.79568263586442, "grad_norm": 0.03377218171954155, "learning_rate": 9.156514969807907e-05, "loss": 0.089, "step": 92900 }, { "epoch": 8.800416587767469, "grad_norm": 0.03465195745229721, "learning_rate": 9.155462980496119e-05, "loss": 0.0894, "step": 92950 }, { "epoch": 8.805150539670517, "grad_norm": 0.03419763967394829, "learning_rate": 9.15441099118433e-05, "loss": 0.0893, "step": 93000 }, { "epoch": 8.809884491573566, "grad_norm": 0.035650499165058136, "learning_rate": 9.153359001872541e-05, "loss": 0.0889, "step": 93050 }, { "epoch": 8.814618443476615, "grad_norm": 0.036006439477205276, "learning_rate": 9.152307012560752e-05, "loss": 0.0895, "step": 93100 }, { "epoch": 8.819352395379664, "grad_norm": 0.03576521575450897, "learning_rate": 9.151255023248964e-05, "loss": 0.0891, "step": 93150 }, { "epoch": 8.824086347282712, "grad_norm": 0.03644123300909996, "learning_rate": 9.150203033937175e-05, "loss": 0.0891, "step": 93200 }, { "epoch": 8.828820299185761, "grad_norm": 0.03400007262825966, "learning_rate": 9.149151044625386e-05, "loss": 0.0889, "step": 93250 }, { "epoch": 8.83355425108881, "grad_norm": 0.034352365881204605, "learning_rate": 9.148099055313599e-05, "loss": 0.0893, "step": 93300 }, { "epoch": 8.838288202991858, "grad_norm": 0.03764589875936508, "learning_rate": 9.147047066001811e-05, "loss": 0.0894, "step": 93350 }, { "epoch": 8.843022154894907, "grad_norm": 0.03430349379777908, "learning_rate": 9.145995076690022e-05, "loss": 0.0892, "step": 93400 }, { "epoch": 8.847756106797956, "grad_norm": 0.0332772321999073, "learning_rate": 9.144943087378233e-05, "loss": 0.0895, "step": 93450 }, { "epoch": 8.852490058701004, "grad_norm": 0.033090125769376755, "learning_rate": 9.143891098066444e-05, "loss": 0.089, "step": 93500 }, { "epoch": 8.857224010604053, "grad_norm": 0.03359667584300041, "learning_rate": 9.142839108754655e-05, "loss": 0.0895, "step": 93550 }, { "epoch": 8.8619579625071, "grad_norm": 0.03998911380767822, "learning_rate": 9.141787119442867e-05, "loss": 0.0894, "step": 93600 }, { "epoch": 8.866691914410149, "grad_norm": 0.03496678173542023, "learning_rate": 9.140735130131078e-05, "loss": 0.0888, "step": 93650 }, { "epoch": 8.871425866313198, "grad_norm": 0.036937836557626724, "learning_rate": 9.139683140819289e-05, "loss": 0.0895, "step": 93700 }, { "epoch": 8.876159818216246, "grad_norm": 0.036135707050561905, "learning_rate": 9.1386311515075e-05, "loss": 0.0896, "step": 93750 }, { "epoch": 8.880893770119295, "grad_norm": 0.03311838209629059, "learning_rate": 9.137579162195713e-05, "loss": 0.0894, "step": 93800 }, { "epoch": 8.885627722022344, "grad_norm": 0.03432680293917656, "learning_rate": 9.136527172883924e-05, "loss": 0.0885, "step": 93850 }, { "epoch": 8.890361673925392, "grad_norm": 0.03597748279571533, "learning_rate": 9.135475183572136e-05, "loss": 0.0891, "step": 93900 }, { "epoch": 8.895095625828441, "grad_norm": 0.03525659441947937, "learning_rate": 9.134423194260347e-05, "loss": 0.0889, "step": 93950 }, { "epoch": 8.89982957773149, "grad_norm": 0.03427281230688095, "learning_rate": 9.133371204948559e-05, "loss": 0.0893, "step": 94000 }, { "epoch": 8.904563529634538, "grad_norm": 0.034582942724227905, "learning_rate": 9.13231921563677e-05, "loss": 0.0887, "step": 94050 }, { "epoch": 8.909297481537587, "grad_norm": 0.03368203714489937, "learning_rate": 9.131267226324981e-05, "loss": 0.0891, "step": 94100 }, { "epoch": 8.914031433440636, "grad_norm": 0.03424260765314102, "learning_rate": 9.130215237013192e-05, "loss": 0.089, "step": 94150 }, { "epoch": 8.918765385343685, "grad_norm": 0.03527063503861427, "learning_rate": 9.129163247701403e-05, "loss": 0.0892, "step": 94200 }, { "epoch": 8.923499337246733, "grad_norm": 0.03710168972611427, "learning_rate": 9.128111258389615e-05, "loss": 0.0893, "step": 94250 }, { "epoch": 8.928233289149782, "grad_norm": 0.03397564962506294, "learning_rate": 9.127059269077826e-05, "loss": 0.0887, "step": 94300 }, { "epoch": 8.93296724105283, "grad_norm": 0.034462567418813705, "learning_rate": 9.126007279766037e-05, "loss": 0.089, "step": 94350 }, { "epoch": 8.93770119295588, "grad_norm": 0.03560781851410866, "learning_rate": 9.12495529045425e-05, "loss": 0.0893, "step": 94400 }, { "epoch": 8.942435144858928, "grad_norm": 0.034480419009923935, "learning_rate": 9.12390330114246e-05, "loss": 0.0888, "step": 94450 }, { "epoch": 8.947169096761977, "grad_norm": 0.03596201166510582, "learning_rate": 9.122851311830673e-05, "loss": 0.0891, "step": 94500 }, { "epoch": 8.951903048665026, "grad_norm": 0.034519705921411514, "learning_rate": 9.121799322518884e-05, "loss": 0.0888, "step": 94550 }, { "epoch": 8.956637000568074, "grad_norm": 0.03303718939423561, "learning_rate": 9.120747333207095e-05, "loss": 0.0892, "step": 94600 }, { "epoch": 8.961370952471123, "grad_norm": 0.034960612654685974, "learning_rate": 9.119695343895307e-05, "loss": 0.0895, "step": 94650 }, { "epoch": 8.966104904374172, "grad_norm": 0.034271351993083954, "learning_rate": 9.118643354583518e-05, "loss": 0.089, "step": 94700 }, { "epoch": 8.97083885627722, "grad_norm": 0.03387770801782608, "learning_rate": 9.117591365271729e-05, "loss": 0.0885, "step": 94750 }, { "epoch": 8.975572808180269, "grad_norm": 0.03371033817529678, "learning_rate": 9.11653937595994e-05, "loss": 0.0891, "step": 94800 }, { "epoch": 8.980306760083318, "grad_norm": 0.03787148371338844, "learning_rate": 9.115487386648151e-05, "loss": 0.0891, "step": 94850 }, { "epoch": 8.985040711986366, "grad_norm": 0.035182010382413864, "learning_rate": 9.114435397336363e-05, "loss": 0.089, "step": 94900 }, { "epoch": 8.989774663889415, "grad_norm": 0.03192554786801338, "learning_rate": 9.113383408024574e-05, "loss": 0.0892, "step": 94950 }, { "epoch": 8.994508615792464, "grad_norm": 0.03556308150291443, "learning_rate": 9.112331418712787e-05, "loss": 0.0885, "step": 95000 }, { "epoch": 8.994508615792464, "eval_avg_Novelty": 0.9039049852643302, "eval_avg_Uniqueness": 0.9874641699599975, "eval_avg_Validity": 0.9906200000000001, "eval_avg_Validity * Uniqueness": 0.97818, "eval_avg_shape_similarity": 0.6598713945086385, "eval_avg_tanimoto_similarity": 0.13394418987658832, "eval_loss": 0.08644265681505203, "eval_max_shape_similarity": 0.7946288613104598, "eval_max_tanimoto_similarity": 0.2821316808191167, "eval_runtime": 617.344, "eval_samples_per_second": 1.62, "eval_steps_per_second": 0.202, "step": 95000 }, { "epoch": 8.999242567695513, "grad_norm": 0.0358254611492157, "learning_rate": 9.111279429400998e-05, "loss": 0.089, "step": 95050 }, { "epoch": 9.003976519598561, "grad_norm": 0.036212339997291565, "learning_rate": 9.11022744008921e-05, "loss": 0.0881, "step": 95100 }, { "epoch": 9.00871047150161, "grad_norm": 0.03613488748669624, "learning_rate": 9.109175450777421e-05, "loss": 0.0881, "step": 95150 }, { "epoch": 9.013444423404659, "grad_norm": 0.03586703911423683, "learning_rate": 9.108123461465632e-05, "loss": 0.0884, "step": 95200 }, { "epoch": 9.018178375307707, "grad_norm": 0.03602553531527519, "learning_rate": 9.107071472153843e-05, "loss": 0.0876, "step": 95250 }, { "epoch": 9.022912327210756, "grad_norm": 0.03580235689878464, "learning_rate": 9.106019482842055e-05, "loss": 0.0881, "step": 95300 }, { "epoch": 9.027646279113805, "grad_norm": 0.03606708347797394, "learning_rate": 9.104967493530266e-05, "loss": 0.0882, "step": 95350 }, { "epoch": 9.032380231016854, "grad_norm": 0.03419960290193558, "learning_rate": 9.103915504218477e-05, "loss": 0.0881, "step": 95400 }, { "epoch": 9.037114182919902, "grad_norm": 0.03778355196118355, "learning_rate": 9.102863514906688e-05, "loss": 0.0877, "step": 95450 }, { "epoch": 9.041848134822951, "grad_norm": 0.03546873480081558, "learning_rate": 9.1018115255949e-05, "loss": 0.0881, "step": 95500 }, { "epoch": 9.046582086726, "grad_norm": 0.034299109131097794, "learning_rate": 9.100759536283112e-05, "loss": 0.0879, "step": 95550 }, { "epoch": 9.051316038629048, "grad_norm": 0.03780423849821091, "learning_rate": 9.099707546971324e-05, "loss": 0.0877, "step": 95600 }, { "epoch": 9.056049990532097, "grad_norm": 0.03661298006772995, "learning_rate": 9.098655557659535e-05, "loss": 0.0884, "step": 95650 }, { "epoch": 9.060783942435146, "grad_norm": 0.03413932025432587, "learning_rate": 9.097603568347746e-05, "loss": 0.0877, "step": 95700 }, { "epoch": 9.065517894338193, "grad_norm": 0.03414929658174515, "learning_rate": 9.096551579035958e-05, "loss": 0.0882, "step": 95750 }, { "epoch": 9.070251846241241, "grad_norm": 0.05228203162550926, "learning_rate": 9.095499589724169e-05, "loss": 0.0875, "step": 95800 }, { "epoch": 9.07498579814429, "grad_norm": 0.03590875118970871, "learning_rate": 9.09444760041238e-05, "loss": 0.088, "step": 95850 }, { "epoch": 9.079719750047339, "grad_norm": 0.03679375723004341, "learning_rate": 9.093395611100591e-05, "loss": 0.0884, "step": 95900 }, { "epoch": 9.084453701950387, "grad_norm": 0.03523128852248192, "learning_rate": 9.092343621788803e-05, "loss": 0.0883, "step": 95950 }, { "epoch": 9.089187653853436, "grad_norm": 0.03513169661164284, "learning_rate": 9.091291632477014e-05, "loss": 0.0876, "step": 96000 }, { "epoch": 9.093921605756485, "grad_norm": 0.03357949107885361, "learning_rate": 9.090239643165225e-05, "loss": 0.0879, "step": 96050 }, { "epoch": 9.098655557659534, "grad_norm": 0.0360945425927639, "learning_rate": 9.089187653853438e-05, "loss": 0.0879, "step": 96100 }, { "epoch": 9.103389509562582, "grad_norm": 0.03445156663656235, "learning_rate": 9.088135664541649e-05, "loss": 0.0881, "step": 96150 }, { "epoch": 9.108123461465631, "grad_norm": 0.0405840203166008, "learning_rate": 9.087083675229861e-05, "loss": 0.0879, "step": 96200 }, { "epoch": 9.11285741336868, "grad_norm": 0.034130606800317764, "learning_rate": 9.086031685918072e-05, "loss": 0.0884, "step": 96250 }, { "epoch": 9.117591365271728, "grad_norm": 0.03555527701973915, "learning_rate": 9.084979696606283e-05, "loss": 0.0876, "step": 96300 }, { "epoch": 9.122325317174777, "grad_norm": 0.0369005985558033, "learning_rate": 9.083927707294494e-05, "loss": 0.0876, "step": 96350 }, { "epoch": 9.127059269077826, "grad_norm": 0.03373881056904793, "learning_rate": 9.082875717982706e-05, "loss": 0.0877, "step": 96400 }, { "epoch": 9.131793220980875, "grad_norm": 0.035827137529850006, "learning_rate": 9.081823728670917e-05, "loss": 0.0883, "step": 96450 }, { "epoch": 9.136527172883923, "grad_norm": 0.03474035859107971, "learning_rate": 9.080771739359128e-05, "loss": 0.0882, "step": 96500 }, { "epoch": 9.141261124786972, "grad_norm": 0.032946839928627014, "learning_rate": 9.079719750047339e-05, "loss": 0.0878, "step": 96550 }, { "epoch": 9.14599507669002, "grad_norm": 0.03563647344708443, "learning_rate": 9.07866776073555e-05, "loss": 0.0883, "step": 96600 }, { "epoch": 9.15072902859307, "grad_norm": 0.03396761789917946, "learning_rate": 9.077615771423762e-05, "loss": 0.0884, "step": 96650 }, { "epoch": 9.155462980496118, "grad_norm": 0.03490006551146507, "learning_rate": 9.076563782111975e-05, "loss": 0.088, "step": 96700 }, { "epoch": 9.160196932399167, "grad_norm": 0.036504775285720825, "learning_rate": 9.075511792800186e-05, "loss": 0.0885, "step": 96750 }, { "epoch": 9.164930884302215, "grad_norm": 0.035305626690387726, "learning_rate": 9.074459803488397e-05, "loss": 0.0878, "step": 96800 }, { "epoch": 9.169664836205264, "grad_norm": 0.03568987920880318, "learning_rate": 9.073407814176609e-05, "loss": 0.0883, "step": 96850 }, { "epoch": 9.174398788108313, "grad_norm": 0.03659004345536232, "learning_rate": 9.07235582486482e-05, "loss": 0.0881, "step": 96900 }, { "epoch": 9.179132740011362, "grad_norm": 0.0358848012983799, "learning_rate": 9.071303835553031e-05, "loss": 0.0876, "step": 96950 }, { "epoch": 9.18386669191441, "grad_norm": 0.035880036652088165, "learning_rate": 9.070251846241242e-05, "loss": 0.0883, "step": 97000 }, { "epoch": 9.188600643817459, "grad_norm": 0.034892357885837555, "learning_rate": 9.069199856929454e-05, "loss": 0.0883, "step": 97050 }, { "epoch": 9.193334595720508, "grad_norm": 0.03351758047938347, "learning_rate": 9.068147867617665e-05, "loss": 0.0879, "step": 97100 }, { "epoch": 9.198068547623556, "grad_norm": 0.038947783410549164, "learning_rate": 9.067095878305876e-05, "loss": 0.0883, "step": 97150 }, { "epoch": 9.202802499526605, "grad_norm": 0.035464294254779816, "learning_rate": 9.066043888994089e-05, "loss": 0.0879, "step": 97200 }, { "epoch": 9.207536451429654, "grad_norm": 0.036661356687545776, "learning_rate": 9.0649918996823e-05, "loss": 0.088, "step": 97250 }, { "epoch": 9.212270403332703, "grad_norm": 0.03512489050626755, "learning_rate": 9.063939910370512e-05, "loss": 0.0882, "step": 97300 }, { "epoch": 9.217004355235751, "grad_norm": 0.03481604531407356, "learning_rate": 9.062887921058723e-05, "loss": 0.088, "step": 97350 }, { "epoch": 9.2217383071388, "grad_norm": 0.03642372786998749, "learning_rate": 9.061835931746934e-05, "loss": 0.0882, "step": 97400 }, { "epoch": 9.226472259041849, "grad_norm": 0.036331091076135635, "learning_rate": 9.060783942435145e-05, "loss": 0.0882, "step": 97450 }, { "epoch": 9.231206210944897, "grad_norm": 0.0352972187101841, "learning_rate": 9.059731953123357e-05, "loss": 0.088, "step": 97500 }, { "epoch": 9.235940162847946, "grad_norm": 0.03338496759533882, "learning_rate": 9.058679963811568e-05, "loss": 0.088, "step": 97550 }, { "epoch": 9.240674114750995, "grad_norm": 0.03626452758908272, "learning_rate": 9.057627974499779e-05, "loss": 0.0883, "step": 97600 }, { "epoch": 9.245408066654043, "grad_norm": 0.03522057831287384, "learning_rate": 9.05657598518799e-05, "loss": 0.088, "step": 97650 }, { "epoch": 9.250142018557092, "grad_norm": 0.03368570655584335, "learning_rate": 9.055523995876202e-05, "loss": 0.088, "step": 97700 }, { "epoch": 9.25487597046014, "grad_norm": 0.03476095572113991, "learning_rate": 9.054472006564413e-05, "loss": 0.0884, "step": 97750 }, { "epoch": 9.25960992236319, "grad_norm": 0.03455825522542, "learning_rate": 9.053420017252626e-05, "loss": 0.0883, "step": 97800 }, { "epoch": 9.264343874266238, "grad_norm": 0.03447307273745537, "learning_rate": 9.052368027940837e-05, "loss": 0.088, "step": 97850 }, { "epoch": 9.269077826169287, "grad_norm": 0.035581205040216446, "learning_rate": 9.051316038629048e-05, "loss": 0.0886, "step": 97900 }, { "epoch": 9.273811778072336, "grad_norm": 0.03513063117861748, "learning_rate": 9.05026404931726e-05, "loss": 0.0879, "step": 97950 }, { "epoch": 9.278545729975383, "grad_norm": 0.03511500358581543, "learning_rate": 9.049212060005471e-05, "loss": 0.0878, "step": 98000 }, { "epoch": 9.283279681878431, "grad_norm": 0.0358065702021122, "learning_rate": 9.048160070693682e-05, "loss": 0.088, "step": 98050 }, { "epoch": 9.28801363378148, "grad_norm": 0.03734511137008667, "learning_rate": 9.047108081381893e-05, "loss": 0.0881, "step": 98100 }, { "epoch": 9.292747585684529, "grad_norm": 0.036830559372901917, "learning_rate": 9.046056092070105e-05, "loss": 0.0879, "step": 98150 }, { "epoch": 9.297481537587577, "grad_norm": 0.035820040851831436, "learning_rate": 9.045004102758316e-05, "loss": 0.0886, "step": 98200 }, { "epoch": 9.302215489490626, "grad_norm": 0.035443250089883804, "learning_rate": 9.043952113446527e-05, "loss": 0.0882, "step": 98250 }, { "epoch": 9.306949441393675, "grad_norm": 0.0342569462954998, "learning_rate": 9.04290012413474e-05, "loss": 0.0883, "step": 98300 }, { "epoch": 9.311683393296724, "grad_norm": 0.036774080246686935, "learning_rate": 9.04184813482295e-05, "loss": 0.0881, "step": 98350 }, { "epoch": 9.316417345199772, "grad_norm": 0.03578110411763191, "learning_rate": 9.040796145511163e-05, "loss": 0.0883, "step": 98400 }, { "epoch": 9.321151297102821, "grad_norm": 0.03480672091245651, "learning_rate": 9.039744156199374e-05, "loss": 0.0885, "step": 98450 }, { "epoch": 9.32588524900587, "grad_norm": 0.03520995005965233, "learning_rate": 9.038692166887585e-05, "loss": 0.0877, "step": 98500 }, { "epoch": 9.330619200908918, "grad_norm": 0.03399241343140602, "learning_rate": 9.037640177575796e-05, "loss": 0.0874, "step": 98550 }, { "epoch": 9.335353152811967, "grad_norm": 0.035258859395980835, "learning_rate": 9.036588188264008e-05, "loss": 0.0883, "step": 98600 }, { "epoch": 9.340087104715016, "grad_norm": 0.03613099455833435, "learning_rate": 9.035536198952219e-05, "loss": 0.0879, "step": 98650 }, { "epoch": 9.344821056618065, "grad_norm": 0.0357968732714653, "learning_rate": 9.03448420964043e-05, "loss": 0.0881, "step": 98700 }, { "epoch": 9.349555008521113, "grad_norm": 0.03619049862027168, "learning_rate": 9.033432220328641e-05, "loss": 0.0883, "step": 98750 }, { "epoch": 9.354288960424162, "grad_norm": 0.032877273857593536, "learning_rate": 9.032380231016853e-05, "loss": 0.0886, "step": 98800 }, { "epoch": 9.35902291232721, "grad_norm": 0.035553429275751114, "learning_rate": 9.031328241705064e-05, "loss": 0.0879, "step": 98850 }, { "epoch": 9.36375686423026, "grad_norm": 0.035846251994371414, "learning_rate": 9.030276252393277e-05, "loss": 0.0881, "step": 98900 }, { "epoch": 9.368490816133308, "grad_norm": 0.03450977802276611, "learning_rate": 9.029224263081488e-05, "loss": 0.0876, "step": 98950 }, { "epoch": 9.373224768036357, "grad_norm": 0.034304890781641006, "learning_rate": 9.0281722737697e-05, "loss": 0.0882, "step": 99000 }, { "epoch": 9.377958719939405, "grad_norm": 0.033885881304740906, "learning_rate": 9.027120284457911e-05, "loss": 0.088, "step": 99050 }, { "epoch": 9.382692671842454, "grad_norm": 0.033996716141700745, "learning_rate": 9.026068295146122e-05, "loss": 0.0884, "step": 99100 }, { "epoch": 9.387426623745503, "grad_norm": 0.03671259060502052, "learning_rate": 9.025016305834333e-05, "loss": 0.0883, "step": 99150 }, { "epoch": 9.392160575648552, "grad_norm": 0.036894019693136215, "learning_rate": 9.023964316522544e-05, "loss": 0.0883, "step": 99200 }, { "epoch": 9.3968945275516, "grad_norm": 0.03524072840809822, "learning_rate": 9.022912327210756e-05, "loss": 0.0882, "step": 99250 }, { "epoch": 9.401628479454649, "grad_norm": 0.03443745896220207, "learning_rate": 9.021860337898967e-05, "loss": 0.0885, "step": 99300 }, { "epoch": 9.406362431357698, "grad_norm": 0.033654067665338516, "learning_rate": 9.020808348587178e-05, "loss": 0.0882, "step": 99350 }, { "epoch": 9.411096383260746, "grad_norm": 0.03675919026136398, "learning_rate": 9.019756359275389e-05, "loss": 0.0887, "step": 99400 }, { "epoch": 9.415830335163795, "grad_norm": 0.03582816198468208, "learning_rate": 9.018704369963601e-05, "loss": 0.0881, "step": 99450 }, { "epoch": 9.420564287066844, "grad_norm": 0.03508114069700241, "learning_rate": 9.017652380651814e-05, "loss": 0.0879, "step": 99500 }, { "epoch": 9.425298238969892, "grad_norm": 0.03619340434670448, "learning_rate": 9.016600391340025e-05, "loss": 0.0879, "step": 99550 }, { "epoch": 9.430032190872941, "grad_norm": 0.03415672853589058, "learning_rate": 9.015548402028236e-05, "loss": 0.0879, "step": 99600 }, { "epoch": 9.43476614277599, "grad_norm": 0.03411167487502098, "learning_rate": 9.014496412716448e-05, "loss": 0.0881, "step": 99650 }, { "epoch": 9.439500094679039, "grad_norm": 0.03645416349172592, "learning_rate": 9.013444423404659e-05, "loss": 0.0875, "step": 99700 }, { "epoch": 9.444234046582087, "grad_norm": 0.03490538150072098, "learning_rate": 9.01239243409287e-05, "loss": 0.0874, "step": 99750 }, { "epoch": 9.448967998485136, "grad_norm": 0.03626587614417076, "learning_rate": 9.011340444781081e-05, "loss": 0.0879, "step": 99800 }, { "epoch": 9.453701950388185, "grad_norm": 0.033766552805900574, "learning_rate": 9.010288455469292e-05, "loss": 0.088, "step": 99850 }, { "epoch": 9.458435902291233, "grad_norm": 0.03422961384057999, "learning_rate": 9.009236466157504e-05, "loss": 0.0881, "step": 99900 }, { "epoch": 9.463169854194282, "grad_norm": 0.03504275903105736, "learning_rate": 9.008184476845715e-05, "loss": 0.0879, "step": 99950 }, { "epoch": 9.46790380609733, "grad_norm": 0.03464513644576073, "learning_rate": 9.007132487533928e-05, "loss": 0.0885, "step": 100000 }, { "epoch": 9.46790380609733, "eval_avg_Novelty": 0.9001243699976478, "eval_avg_Uniqueness": 0.9839184067725149, "eval_avg_Validity": 0.98884, "eval_avg_Validity * Uniqueness": 0.9729000000000001, "eval_avg_shape_similarity": 0.6589978747867095, "eval_avg_tanimoto_similarity": 0.1349333277044521, "eval_loss": 0.08610382676124573, "eval_max_shape_similarity": 0.7963596186563386, "eval_max_tanimoto_similarity": 0.2885221967285768, "eval_runtime": 626.0445, "eval_samples_per_second": 1.597, "eval_steps_per_second": 0.2, "step": 100000 }, { "epoch": 9.47263775800038, "grad_norm": 0.035267267376184464, "learning_rate": 9.006080498222139e-05, "loss": 0.0879, "step": 100050 }, { "epoch": 9.477371709903426, "grad_norm": 0.03435751050710678, "learning_rate": 9.005028508910351e-05, "loss": 0.0878, "step": 100100 }, { "epoch": 9.482105661806475, "grad_norm": 0.03583741560578346, "learning_rate": 9.003976519598562e-05, "loss": 0.088, "step": 100150 }, { "epoch": 9.486839613709524, "grad_norm": 0.035800546407699585, "learning_rate": 9.002924530286773e-05, "loss": 0.0885, "step": 100200 }, { "epoch": 9.491573565612573, "grad_norm": 0.03315337747335434, "learning_rate": 9.001872540974984e-05, "loss": 0.0885, "step": 100250 }, { "epoch": 9.496307517515621, "grad_norm": 0.03553509712219238, "learning_rate": 9.000820551663196e-05, "loss": 0.0883, "step": 100300 }, { "epoch": 9.50104146941867, "grad_norm": 0.03609325364232063, "learning_rate": 8.999768562351407e-05, "loss": 0.0882, "step": 100350 }, { "epoch": 9.505775421321719, "grad_norm": 0.03622375801205635, "learning_rate": 8.998716573039618e-05, "loss": 0.0885, "step": 100400 }, { "epoch": 9.510509373224767, "grad_norm": 0.03310684859752655, "learning_rate": 8.997664583727829e-05, "loss": 0.0883, "step": 100450 }, { "epoch": 9.515243325127816, "grad_norm": 0.035074882209300995, "learning_rate": 8.99661259441604e-05, "loss": 0.0883, "step": 100500 }, { "epoch": 9.519977277030865, "grad_norm": 0.03669841215014458, "learning_rate": 8.995560605104252e-05, "loss": 0.088, "step": 100550 }, { "epoch": 9.524711228933914, "grad_norm": 0.03470335155725479, "learning_rate": 8.994508615792465e-05, "loss": 0.0881, "step": 100600 }, { "epoch": 9.529445180836962, "grad_norm": 0.036702629178762436, "learning_rate": 8.993456626480676e-05, "loss": 0.0883, "step": 100650 }, { "epoch": 9.534179132740011, "grad_norm": 0.03746799752116203, "learning_rate": 8.992404637168887e-05, "loss": 0.0884, "step": 100700 }, { "epoch": 9.53891308464306, "grad_norm": 0.035693150013685226, "learning_rate": 8.991352647857099e-05, "loss": 0.088, "step": 100750 }, { "epoch": 9.543647036546108, "grad_norm": 0.03386037424206734, "learning_rate": 8.99030065854531e-05, "loss": 0.0881, "step": 100800 }, { "epoch": 9.548380988449157, "grad_norm": 0.03529128059744835, "learning_rate": 8.989248669233521e-05, "loss": 0.0883, "step": 100850 }, { "epoch": 9.553114940352206, "grad_norm": 0.033458687365055084, "learning_rate": 8.988196679921732e-05, "loss": 0.0884, "step": 100900 }, { "epoch": 9.557848892255254, "grad_norm": 0.035599902272224426, "learning_rate": 8.987144690609944e-05, "loss": 0.0881, "step": 100950 }, { "epoch": 9.562582844158303, "grad_norm": 0.03487148508429527, "learning_rate": 8.986092701298155e-05, "loss": 0.088, "step": 101000 }, { "epoch": 9.567316796061352, "grad_norm": 0.03508487343788147, "learning_rate": 8.985040711986366e-05, "loss": 0.088, "step": 101050 }, { "epoch": 9.5720507479644, "grad_norm": 0.034499600529670715, "learning_rate": 8.983988722674578e-05, "loss": 0.0883, "step": 101100 }, { "epoch": 9.57678469986745, "grad_norm": 0.03481579199433327, "learning_rate": 8.98293673336279e-05, "loss": 0.0886, "step": 101150 }, { "epoch": 9.581518651770498, "grad_norm": 0.034030452370643616, "learning_rate": 8.981884744051002e-05, "loss": 0.0882, "step": 101200 }, { "epoch": 9.586252603673547, "grad_norm": 0.035023514181375504, "learning_rate": 8.980832754739213e-05, "loss": 0.0881, "step": 101250 }, { "epoch": 9.590986555576595, "grad_norm": 0.034842584282159805, "learning_rate": 8.979780765427424e-05, "loss": 0.0883, "step": 101300 }, { "epoch": 9.595720507479644, "grad_norm": 0.0350724421441555, "learning_rate": 8.978728776115635e-05, "loss": 0.0882, "step": 101350 }, { "epoch": 9.600454459382693, "grad_norm": 0.037790194153785706, "learning_rate": 8.977676786803847e-05, "loss": 0.0882, "step": 101400 }, { "epoch": 9.605188411285742, "grad_norm": 0.03584901988506317, "learning_rate": 8.976624797492058e-05, "loss": 0.0879, "step": 101450 }, { "epoch": 9.60992236318879, "grad_norm": 0.03579143062233925, "learning_rate": 8.975572808180269e-05, "loss": 0.0882, "step": 101500 }, { "epoch": 9.614656315091839, "grad_norm": 0.034020472317934036, "learning_rate": 8.97452081886848e-05, "loss": 0.0884, "step": 101550 }, { "epoch": 9.619390266994888, "grad_norm": 0.036855973303318024, "learning_rate": 8.973468829556692e-05, "loss": 0.0886, "step": 101600 }, { "epoch": 9.624124218897936, "grad_norm": 0.03414429724216461, "learning_rate": 8.972416840244903e-05, "loss": 0.0883, "step": 101650 }, { "epoch": 9.628858170800985, "grad_norm": 0.03528850898146629, "learning_rate": 8.971364850933116e-05, "loss": 0.0882, "step": 101700 }, { "epoch": 9.633592122704034, "grad_norm": 0.03413323312997818, "learning_rate": 8.970312861621327e-05, "loss": 0.0882, "step": 101750 }, { "epoch": 9.638326074607082, "grad_norm": 0.03542540222406387, "learning_rate": 8.969260872309538e-05, "loss": 0.0876, "step": 101800 }, { "epoch": 9.643060026510131, "grad_norm": 0.03629658743739128, "learning_rate": 8.96820888299775e-05, "loss": 0.0879, "step": 101850 }, { "epoch": 9.64779397841318, "grad_norm": 0.03349686041474342, "learning_rate": 8.967156893685961e-05, "loss": 0.0877, "step": 101900 }, { "epoch": 9.652527930316229, "grad_norm": 0.03646025434136391, "learning_rate": 8.966104904374172e-05, "loss": 0.0878, "step": 101950 }, { "epoch": 9.657261882219277, "grad_norm": 0.03462971746921539, "learning_rate": 8.965052915062383e-05, "loss": 0.0879, "step": 102000 }, { "epoch": 9.661995834122326, "grad_norm": 0.03675484657287598, "learning_rate": 8.964000925750595e-05, "loss": 0.0884, "step": 102050 }, { "epoch": 9.666729786025375, "grad_norm": 0.035525545477867126, "learning_rate": 8.962948936438806e-05, "loss": 0.0879, "step": 102100 }, { "epoch": 9.671463737928423, "grad_norm": 0.036903392523527145, "learning_rate": 8.961896947127017e-05, "loss": 0.0878, "step": 102150 }, { "epoch": 9.676197689831472, "grad_norm": 0.03601957857608795, "learning_rate": 8.960844957815228e-05, "loss": 0.0884, "step": 102200 }, { "epoch": 9.68093164173452, "grad_norm": 0.03473499044775963, "learning_rate": 8.95979296850344e-05, "loss": 0.0879, "step": 102250 }, { "epoch": 9.68566559363757, "grad_norm": 0.036802154034376144, "learning_rate": 8.958740979191653e-05, "loss": 0.0877, "step": 102300 }, { "epoch": 9.690399545540618, "grad_norm": 0.035037823021411896, "learning_rate": 8.957688989879864e-05, "loss": 0.0879, "step": 102350 }, { "epoch": 9.695133497443665, "grad_norm": 0.03662566468119621, "learning_rate": 8.956637000568075e-05, "loss": 0.0881, "step": 102400 }, { "epoch": 9.699867449346714, "grad_norm": 0.03376059606671333, "learning_rate": 8.955585011256286e-05, "loss": 0.0885, "step": 102450 }, { "epoch": 9.704601401249763, "grad_norm": 0.03554503247141838, "learning_rate": 8.954533021944498e-05, "loss": 0.0881, "step": 102500 }, { "epoch": 9.709335353152811, "grad_norm": 0.033720966428518295, "learning_rate": 8.953481032632709e-05, "loss": 0.088, "step": 102550 }, { "epoch": 9.71406930505586, "grad_norm": 0.03335372358560562, "learning_rate": 8.95242904332092e-05, "loss": 0.0879, "step": 102600 }, { "epoch": 9.718803256958909, "grad_norm": 0.0342697948217392, "learning_rate": 8.951377054009131e-05, "loss": 0.088, "step": 102650 }, { "epoch": 9.723537208861957, "grad_norm": 0.034910961985588074, "learning_rate": 8.950325064697343e-05, "loss": 0.0879, "step": 102700 }, { "epoch": 9.728271160765006, "grad_norm": 0.03502439334988594, "learning_rate": 8.949273075385554e-05, "loss": 0.0885, "step": 102750 }, { "epoch": 9.733005112668055, "grad_norm": 0.035337887704372406, "learning_rate": 8.948221086073767e-05, "loss": 0.0881, "step": 102800 }, { "epoch": 9.737739064571103, "grad_norm": 0.03455067425966263, "learning_rate": 8.947169096761977e-05, "loss": 0.088, "step": 102850 }, { "epoch": 9.742473016474152, "grad_norm": 0.034203361719846725, "learning_rate": 8.94611710745019e-05, "loss": 0.0886, "step": 102900 }, { "epoch": 9.747206968377201, "grad_norm": 0.03657493367791176, "learning_rate": 8.945065118138401e-05, "loss": 0.088, "step": 102950 }, { "epoch": 9.75194092028025, "grad_norm": 0.03464525565505028, "learning_rate": 8.944013128826612e-05, "loss": 0.0883, "step": 103000 }, { "epoch": 9.756674872183298, "grad_norm": 0.03525447100400925, "learning_rate": 8.942961139514823e-05, "loss": 0.0883, "step": 103050 }, { "epoch": 9.761408824086347, "grad_norm": 0.03489403426647186, "learning_rate": 8.941909150203034e-05, "loss": 0.0881, "step": 103100 }, { "epoch": 9.766142775989396, "grad_norm": 0.03340551629662514, "learning_rate": 8.940857160891246e-05, "loss": 0.0881, "step": 103150 }, { "epoch": 9.770876727892444, "grad_norm": 0.03336833789944649, "learning_rate": 8.939805171579457e-05, "loss": 0.0882, "step": 103200 }, { "epoch": 9.775610679795493, "grad_norm": 0.03651446849107742, "learning_rate": 8.938753182267668e-05, "loss": 0.0881, "step": 103250 }, { "epoch": 9.780344631698542, "grad_norm": 0.03655729815363884, "learning_rate": 8.937701192955879e-05, "loss": 0.0878, "step": 103300 }, { "epoch": 9.78507858360159, "grad_norm": 0.03470662608742714, "learning_rate": 8.936649203644091e-05, "loss": 0.0878, "step": 103350 }, { "epoch": 9.78981253550464, "grad_norm": 0.03599139675498009, "learning_rate": 8.935597214332304e-05, "loss": 0.0882, "step": 103400 }, { "epoch": 9.794546487407688, "grad_norm": 0.03432092443108559, "learning_rate": 8.934545225020515e-05, "loss": 0.0878, "step": 103450 }, { "epoch": 9.799280439310737, "grad_norm": 0.03361363336443901, "learning_rate": 8.933493235708726e-05, "loss": 0.0881, "step": 103500 }, { "epoch": 9.804014391213785, "grad_norm": 0.03510386869311333, "learning_rate": 8.932441246396938e-05, "loss": 0.0881, "step": 103550 }, { "epoch": 9.808748343116834, "grad_norm": 0.03602628782391548, "learning_rate": 8.931389257085149e-05, "loss": 0.0881, "step": 103600 }, { "epoch": 9.813482295019883, "grad_norm": 0.03370220214128494, "learning_rate": 8.93033726777336e-05, "loss": 0.0881, "step": 103650 }, { "epoch": 9.818216246922931, "grad_norm": 0.03366385027766228, "learning_rate": 8.929285278461571e-05, "loss": 0.0878, "step": 103700 }, { "epoch": 9.82295019882598, "grad_norm": 0.033502884209156036, "learning_rate": 8.928233289149782e-05, "loss": 0.0881, "step": 103750 }, { "epoch": 9.827684150729029, "grad_norm": 0.035591937601566315, "learning_rate": 8.927181299837994e-05, "loss": 0.0878, "step": 103800 }, { "epoch": 9.832418102632078, "grad_norm": 0.03424715995788574, "learning_rate": 8.926129310526205e-05, "loss": 0.0874, "step": 103850 }, { "epoch": 9.837152054535126, "grad_norm": 0.03380793333053589, "learning_rate": 8.925077321214416e-05, "loss": 0.0879, "step": 103900 }, { "epoch": 9.841886006438175, "grad_norm": 0.03605557233095169, "learning_rate": 8.924025331902628e-05, "loss": 0.0879, "step": 103950 }, { "epoch": 9.846619958341224, "grad_norm": 0.03508516773581505, "learning_rate": 8.922973342590841e-05, "loss": 0.0882, "step": 104000 }, { "epoch": 9.851353910244272, "grad_norm": 0.03195669874548912, "learning_rate": 8.921921353279052e-05, "loss": 0.0882, "step": 104050 }, { "epoch": 9.856087862147321, "grad_norm": 0.035251274704933167, "learning_rate": 8.920869363967263e-05, "loss": 0.0879, "step": 104100 }, { "epoch": 9.86082181405037, "grad_norm": 0.036487877368927, "learning_rate": 8.919817374655474e-05, "loss": 0.0876, "step": 104150 }, { "epoch": 9.865555765953419, "grad_norm": 0.03501768410205841, "learning_rate": 8.918765385343686e-05, "loss": 0.0883, "step": 104200 }, { "epoch": 9.870289717856467, "grad_norm": 0.03389447554945946, "learning_rate": 8.917713396031897e-05, "loss": 0.0878, "step": 104250 }, { "epoch": 9.875023669759516, "grad_norm": 0.036563050001859665, "learning_rate": 8.916661406720108e-05, "loss": 0.0884, "step": 104300 }, { "epoch": 9.879757621662565, "grad_norm": 0.03533986583352089, "learning_rate": 8.915609417408319e-05, "loss": 0.0883, "step": 104350 }, { "epoch": 9.884491573565613, "grad_norm": 0.034349922090768814, "learning_rate": 8.91455742809653e-05, "loss": 0.088, "step": 104400 }, { "epoch": 9.889225525468662, "grad_norm": 0.035952307283878326, "learning_rate": 8.913505438784742e-05, "loss": 0.0882, "step": 104450 }, { "epoch": 9.893959477371709, "grad_norm": 0.03455360233783722, "learning_rate": 8.912453449472955e-05, "loss": 0.0881, "step": 104500 }, { "epoch": 9.898693429274758, "grad_norm": 0.036370307207107544, "learning_rate": 8.911401460161166e-05, "loss": 0.0878, "step": 104550 }, { "epoch": 9.903427381177806, "grad_norm": 0.03435637429356575, "learning_rate": 8.910349470849376e-05, "loss": 0.088, "step": 104600 }, { "epoch": 9.908161333080855, "grad_norm": 0.03417821228504181, "learning_rate": 8.909297481537589e-05, "loss": 0.0878, "step": 104650 }, { "epoch": 9.912895284983904, "grad_norm": 0.03505372256040573, "learning_rate": 8.9082454922258e-05, "loss": 0.0885, "step": 104700 }, { "epoch": 9.917629236886953, "grad_norm": 0.03662971034646034, "learning_rate": 8.907193502914011e-05, "loss": 0.0879, "step": 104750 }, { "epoch": 9.922363188790001, "grad_norm": 0.03362644836306572, "learning_rate": 8.906141513602222e-05, "loss": 0.0879, "step": 104800 }, { "epoch": 9.92709714069305, "grad_norm": 0.03509623184800148, "learning_rate": 8.905089524290433e-05, "loss": 0.0881, "step": 104850 }, { "epoch": 9.931831092596099, "grad_norm": 0.03460914269089699, "learning_rate": 8.904037534978645e-05, "loss": 0.0884, "step": 104900 }, { "epoch": 9.936565044499147, "grad_norm": 0.03603019937872887, "learning_rate": 8.902985545666856e-05, "loss": 0.088, "step": 104950 }, { "epoch": 9.941298996402196, "grad_norm": 0.03576033189892769, "learning_rate": 8.901933556355067e-05, "loss": 0.0878, "step": 105000 }, { "epoch": 9.941298996402196, "eval_avg_Novelty": 0.8961085165477504, "eval_avg_Uniqueness": 0.9847632340928971, "eval_avg_Validity": 0.9911800000000001, "eval_avg_Validity * Uniqueness": 0.9760400000000001, "eval_avg_shape_similarity": 0.6622514068167182, "eval_avg_tanimoto_similarity": 0.13536136187009193, "eval_loss": 0.08582824468612671, "eval_max_shape_similarity": 0.79747851596362, "eval_max_tanimoto_similarity": 0.2914266522436744, "eval_runtime": 626.0208, "eval_samples_per_second": 1.597, "eval_steps_per_second": 0.2, "step": 105000 }, { "epoch": 9.946032948305245, "grad_norm": 0.03406183049082756, "learning_rate": 8.90088156704328e-05, "loss": 0.0878, "step": 105050 }, { "epoch": 9.950766900208293, "grad_norm": 0.034188657999038696, "learning_rate": 8.899829577731492e-05, "loss": 0.0878, "step": 105100 }, { "epoch": 9.955500852111342, "grad_norm": 0.034240689128637314, "learning_rate": 8.898777588419703e-05, "loss": 0.0878, "step": 105150 }, { "epoch": 9.96023480401439, "grad_norm": 0.03639386594295502, "learning_rate": 8.897725599107914e-05, "loss": 0.0878, "step": 105200 }, { "epoch": 9.96496875591744, "grad_norm": 0.03579621762037277, "learning_rate": 8.896673609796125e-05, "loss": 0.0882, "step": 105250 }, { "epoch": 9.969702707820488, "grad_norm": 0.03387472406029701, "learning_rate": 8.895621620484337e-05, "loss": 0.088, "step": 105300 }, { "epoch": 9.974436659723537, "grad_norm": 0.034740496426820755, "learning_rate": 8.894569631172548e-05, "loss": 0.0876, "step": 105350 }, { "epoch": 9.979170611626586, "grad_norm": 0.03565387427806854, "learning_rate": 8.893517641860759e-05, "loss": 0.0878, "step": 105400 }, { "epoch": 9.983904563529634, "grad_norm": 0.032499074935913086, "learning_rate": 8.89246565254897e-05, "loss": 0.0878, "step": 105450 }, { "epoch": 9.988638515432683, "grad_norm": 0.036472804844379425, "learning_rate": 8.891413663237181e-05, "loss": 0.088, "step": 105500 }, { "epoch": 9.993372467335732, "grad_norm": 0.033573850989341736, "learning_rate": 8.890361673925393e-05, "loss": 0.0876, "step": 105550 }, { "epoch": 9.99810641923878, "grad_norm": 0.034800559282302856, "learning_rate": 8.889309684613605e-05, "loss": 0.088, "step": 105600 }, { "epoch": 10.00284037114183, "grad_norm": 0.03437544032931328, "learning_rate": 8.888257695301816e-05, "loss": 0.0873, "step": 105650 }, { "epoch": 10.007574323044878, "grad_norm": 0.03524172306060791, "learning_rate": 8.887205705990027e-05, "loss": 0.0866, "step": 105700 }, { "epoch": 10.012308274947927, "grad_norm": 0.03620215877890587, "learning_rate": 8.88615371667824e-05, "loss": 0.0869, "step": 105750 }, { "epoch": 10.017042226850975, "grad_norm": 0.03492475673556328, "learning_rate": 8.885101727366451e-05, "loss": 0.0866, "step": 105800 }, { "epoch": 10.021776178754024, "grad_norm": 0.035868000239133835, "learning_rate": 8.884049738054662e-05, "loss": 0.0868, "step": 105850 }, { "epoch": 10.026510130657073, "grad_norm": 0.033927835524082184, "learning_rate": 8.882997748742873e-05, "loss": 0.0867, "step": 105900 }, { "epoch": 10.031244082560121, "grad_norm": 0.0345243476331234, "learning_rate": 8.881945759431085e-05, "loss": 0.0872, "step": 105950 }, { "epoch": 10.03597803446317, "grad_norm": 0.03778911381959915, "learning_rate": 8.880893770119296e-05, "loss": 0.0864, "step": 106000 }, { "epoch": 10.040711986366219, "grad_norm": 0.03636150434613228, "learning_rate": 8.879841780807507e-05, "loss": 0.0867, "step": 106050 }, { "epoch": 10.045445938269268, "grad_norm": 0.03492014482617378, "learning_rate": 8.878789791495718e-05, "loss": 0.0869, "step": 106100 }, { "epoch": 10.050179890172316, "grad_norm": 0.03621019050478935, "learning_rate": 8.87773780218393e-05, "loss": 0.0871, "step": 106150 }, { "epoch": 10.054913842075365, "grad_norm": 0.03406991809606552, "learning_rate": 8.876685812872143e-05, "loss": 0.0868, "step": 106200 }, { "epoch": 10.059647793978414, "grad_norm": 0.037296127527952194, "learning_rate": 8.875633823560354e-05, "loss": 0.0867, "step": 106250 }, { "epoch": 10.064381745881462, "grad_norm": 0.03363950550556183, "learning_rate": 8.874581834248565e-05, "loss": 0.0871, "step": 106300 }, { "epoch": 10.069115697784511, "grad_norm": 0.03471488505601883, "learning_rate": 8.873529844936776e-05, "loss": 0.0871, "step": 106350 }, { "epoch": 10.07384964968756, "grad_norm": 0.03627960383892059, "learning_rate": 8.872477855624988e-05, "loss": 0.0868, "step": 106400 }, { "epoch": 10.078583601590609, "grad_norm": 0.035279836505651474, "learning_rate": 8.871425866313199e-05, "loss": 0.0869, "step": 106450 }, { "epoch": 10.083317553493657, "grad_norm": 0.03545360267162323, "learning_rate": 8.87037387700141e-05, "loss": 0.0868, "step": 106500 }, { "epoch": 10.088051505396706, "grad_norm": 0.033908143639564514, "learning_rate": 8.869321887689621e-05, "loss": 0.0871, "step": 106550 }, { "epoch": 10.092785457299755, "grad_norm": 0.03544386848807335, "learning_rate": 8.868269898377833e-05, "loss": 0.0872, "step": 106600 }, { "epoch": 10.097519409202803, "grad_norm": 0.03814078867435455, "learning_rate": 8.867217909066044e-05, "loss": 0.0871, "step": 106650 }, { "epoch": 10.102253361105852, "grad_norm": 0.034820619970560074, "learning_rate": 8.866165919754255e-05, "loss": 0.0864, "step": 106700 }, { "epoch": 10.106987313008899, "grad_norm": 0.03651651740074158, "learning_rate": 8.865113930442467e-05, "loss": 0.087, "step": 106750 }, { "epoch": 10.111721264911948, "grad_norm": 0.03498658537864685, "learning_rate": 8.864061941130678e-05, "loss": 0.0872, "step": 106800 }, { "epoch": 10.116455216814996, "grad_norm": 0.03791572526097298, "learning_rate": 8.86300995181889e-05, "loss": 0.0872, "step": 106850 }, { "epoch": 10.121189168718045, "grad_norm": 0.03843886777758598, "learning_rate": 8.861957962507102e-05, "loss": 0.0867, "step": 106900 }, { "epoch": 10.125923120621094, "grad_norm": 0.035422928631305695, "learning_rate": 8.860905973195313e-05, "loss": 0.0868, "step": 106950 }, { "epoch": 10.130657072524142, "grad_norm": 0.034860871732234955, "learning_rate": 8.859853983883524e-05, "loss": 0.087, "step": 107000 }, { "epoch": 10.135391024427191, "grad_norm": 0.03452333062887192, "learning_rate": 8.858801994571736e-05, "loss": 0.0872, "step": 107050 }, { "epoch": 10.14012497633024, "grad_norm": 0.0355396531522274, "learning_rate": 8.857750005259947e-05, "loss": 0.0873, "step": 107100 }, { "epoch": 10.144858928233289, "grad_norm": 0.03748735040426254, "learning_rate": 8.856698015948158e-05, "loss": 0.0872, "step": 107150 }, { "epoch": 10.149592880136337, "grad_norm": 0.034884486347436905, "learning_rate": 8.855646026636369e-05, "loss": 0.0873, "step": 107200 }, { "epoch": 10.154326832039386, "grad_norm": 0.03540275618433952, "learning_rate": 8.854594037324581e-05, "loss": 0.0869, "step": 107250 }, { "epoch": 10.159060783942435, "grad_norm": 0.033995289355516434, "learning_rate": 8.853542048012794e-05, "loss": 0.0871, "step": 107300 }, { "epoch": 10.163794735845483, "grad_norm": 0.033559855073690414, "learning_rate": 8.852490058701004e-05, "loss": 0.0874, "step": 107350 }, { "epoch": 10.168528687748532, "grad_norm": 0.035919688642024994, "learning_rate": 8.851438069389215e-05, "loss": 0.0873, "step": 107400 }, { "epoch": 10.17326263965158, "grad_norm": 0.034787584096193314, "learning_rate": 8.850386080077426e-05, "loss": 0.0872, "step": 107450 }, { "epoch": 10.17799659155463, "grad_norm": 0.03560250252485275, "learning_rate": 8.849334090765639e-05, "loss": 0.0872, "step": 107500 }, { "epoch": 10.182730543457678, "grad_norm": 0.03535965830087662, "learning_rate": 8.84828210145385e-05, "loss": 0.0872, "step": 107550 }, { "epoch": 10.187464495360727, "grad_norm": 0.036496467888355255, "learning_rate": 8.847230112142061e-05, "loss": 0.0873, "step": 107600 }, { "epoch": 10.192198447263776, "grad_norm": 0.03420831263065338, "learning_rate": 8.846178122830272e-05, "loss": 0.0875, "step": 107650 }, { "epoch": 10.196932399166824, "grad_norm": 0.03522767499089241, "learning_rate": 8.845126133518484e-05, "loss": 0.0873, "step": 107700 }, { "epoch": 10.201666351069873, "grad_norm": 0.0344567596912384, "learning_rate": 8.844074144206695e-05, "loss": 0.0871, "step": 107750 }, { "epoch": 10.206400302972922, "grad_norm": 0.03375936299562454, "learning_rate": 8.843022154894906e-05, "loss": 0.0874, "step": 107800 }, { "epoch": 10.21113425487597, "grad_norm": 0.03553319722414017, "learning_rate": 8.841970165583118e-05, "loss": 0.0872, "step": 107850 }, { "epoch": 10.21586820677902, "grad_norm": 0.03762409836053848, "learning_rate": 8.84091817627133e-05, "loss": 0.0872, "step": 107900 }, { "epoch": 10.220602158682068, "grad_norm": 0.035684771835803986, "learning_rate": 8.839866186959542e-05, "loss": 0.087, "step": 107950 }, { "epoch": 10.225336110585117, "grad_norm": 0.03542076423764229, "learning_rate": 8.838814197647753e-05, "loss": 0.0874, "step": 108000 }, { "epoch": 10.230070062488165, "grad_norm": 0.034765563905239105, "learning_rate": 8.837762208335964e-05, "loss": 0.0869, "step": 108050 }, { "epoch": 10.234804014391214, "grad_norm": 0.03563667833805084, "learning_rate": 8.836710219024175e-05, "loss": 0.0873, "step": 108100 }, { "epoch": 10.239537966294263, "grad_norm": 0.03464801236987114, "learning_rate": 8.835658229712387e-05, "loss": 0.0872, "step": 108150 }, { "epoch": 10.244271918197311, "grad_norm": 0.03432849794626236, "learning_rate": 8.834606240400598e-05, "loss": 0.0865, "step": 108200 }, { "epoch": 10.24900587010036, "grad_norm": 0.03438279405236244, "learning_rate": 8.833554251088809e-05, "loss": 0.0873, "step": 108250 }, { "epoch": 10.253739822003409, "grad_norm": 0.03551065921783447, "learning_rate": 8.83250226177702e-05, "loss": 0.087, "step": 108300 }, { "epoch": 10.258473773906458, "grad_norm": 0.034328311681747437, "learning_rate": 8.831450272465232e-05, "loss": 0.0872, "step": 108350 }, { "epoch": 10.263207725809506, "grad_norm": 0.035224366933107376, "learning_rate": 8.830398283153444e-05, "loss": 0.0873, "step": 108400 }, { "epoch": 10.267941677712555, "grad_norm": 0.03362380340695381, "learning_rate": 8.829346293841655e-05, "loss": 0.087, "step": 108450 }, { "epoch": 10.272675629615604, "grad_norm": 0.03740512952208519, "learning_rate": 8.828294304529866e-05, "loss": 0.087, "step": 108500 }, { "epoch": 10.277409581518652, "grad_norm": 0.03612607344985008, "learning_rate": 8.827242315218079e-05, "loss": 0.0869, "step": 108550 }, { "epoch": 10.282143533421701, "grad_norm": 0.034946270287036896, "learning_rate": 8.82619032590629e-05, "loss": 0.0869, "step": 108600 }, { "epoch": 10.28687748532475, "grad_norm": 0.0346418172121048, "learning_rate": 8.8251383365945e-05, "loss": 0.0871, "step": 108650 }, { "epoch": 10.291611437227798, "grad_norm": 0.03515523299574852, "learning_rate": 8.824086347282712e-05, "loss": 0.0875, "step": 108700 }, { "epoch": 10.296345389130847, "grad_norm": 0.03679698333144188, "learning_rate": 8.823034357970923e-05, "loss": 0.0869, "step": 108750 }, { "epoch": 10.301079341033896, "grad_norm": 0.03482431173324585, "learning_rate": 8.821982368659135e-05, "loss": 0.0875, "step": 108800 }, { "epoch": 10.305813292936945, "grad_norm": 0.03427645564079285, "learning_rate": 8.820930379347346e-05, "loss": 0.087, "step": 108850 }, { "epoch": 10.310547244839992, "grad_norm": 0.03627513721585274, "learning_rate": 8.819878390035557e-05, "loss": 0.0871, "step": 108900 }, { "epoch": 10.31528119674304, "grad_norm": 0.035438165068626404, "learning_rate": 8.818826400723769e-05, "loss": 0.0873, "step": 108950 }, { "epoch": 10.320015148646089, "grad_norm": 0.03577854111790657, "learning_rate": 8.817774411411982e-05, "loss": 0.087, "step": 109000 }, { "epoch": 10.324749100549138, "grad_norm": 0.0347210094332695, "learning_rate": 8.816722422100193e-05, "loss": 0.0869, "step": 109050 }, { "epoch": 10.329483052452186, "grad_norm": 0.03461242839694023, "learning_rate": 8.815670432788403e-05, "loss": 0.087, "step": 109100 }, { "epoch": 10.334217004355235, "grad_norm": 0.03424743935465813, "learning_rate": 8.814618443476614e-05, "loss": 0.0874, "step": 109150 }, { "epoch": 10.338950956258284, "grad_norm": 0.03698968514800072, "learning_rate": 8.813566454164827e-05, "loss": 0.0872, "step": 109200 }, { "epoch": 10.343684908161332, "grad_norm": 0.03543970361351967, "learning_rate": 8.812514464853038e-05, "loss": 0.0873, "step": 109250 }, { "epoch": 10.348418860064381, "grad_norm": 0.03349560126662254, "learning_rate": 8.811462475541249e-05, "loss": 0.0868, "step": 109300 }, { "epoch": 10.35315281196743, "grad_norm": 0.03549158573150635, "learning_rate": 8.81041048622946e-05, "loss": 0.0872, "step": 109350 }, { "epoch": 10.357886763870479, "grad_norm": 0.03613539785146713, "learning_rate": 8.809358496917671e-05, "loss": 0.0869, "step": 109400 }, { "epoch": 10.362620715773527, "grad_norm": 0.03483050689101219, "learning_rate": 8.808306507605883e-05, "loss": 0.0872, "step": 109450 }, { "epoch": 10.367354667676576, "grad_norm": 0.03614898398518562, "learning_rate": 8.807254518294094e-05, "loss": 0.0874, "step": 109500 }, { "epoch": 10.372088619579625, "grad_norm": 0.03427277132868767, "learning_rate": 8.806202528982306e-05, "loss": 0.0869, "step": 109550 }, { "epoch": 10.376822571482673, "grad_norm": 0.03602125868201256, "learning_rate": 8.805150539670517e-05, "loss": 0.0869, "step": 109600 }, { "epoch": 10.381556523385722, "grad_norm": 0.035492654889822006, "learning_rate": 8.80409855035873e-05, "loss": 0.0872, "step": 109650 }, { "epoch": 10.38629047528877, "grad_norm": 0.03532687947154045, "learning_rate": 8.80304656104694e-05, "loss": 0.0873, "step": 109700 }, { "epoch": 10.39102442719182, "grad_norm": 0.0355282761156559, "learning_rate": 8.801994571735152e-05, "loss": 0.0868, "step": 109750 }, { "epoch": 10.395758379094868, "grad_norm": 0.035107191652059555, "learning_rate": 8.800942582423363e-05, "loss": 0.0865, "step": 109800 }, { "epoch": 10.400492330997917, "grad_norm": 0.03505456820130348, "learning_rate": 8.799890593111575e-05, "loss": 0.0866, "step": 109850 }, { "epoch": 10.405226282900966, "grad_norm": 0.03712648153305054, "learning_rate": 8.798838603799786e-05, "loss": 0.0874, "step": 109900 }, { "epoch": 10.409960234804014, "grad_norm": 0.035499729216098785, "learning_rate": 8.797786614487997e-05, "loss": 0.0872, "step": 109950 }, { "epoch": 10.414694186707063, "grad_norm": 0.034744247794151306, "learning_rate": 8.796734625176208e-05, "loss": 0.0878, "step": 110000 }, { "epoch": 10.414694186707063, "eval_avg_Novelty": 0.912482110608287, "eval_avg_Uniqueness": 0.9840345956282606, "eval_avg_Validity": 0.9912000000000001, "eval_avg_Validity * Uniqueness": 0.9753200000000002, "eval_avg_shape_similarity": 0.6560756774739233, "eval_avg_tanimoto_similarity": 0.1362211903775221, "eval_loss": 0.085292749106884, "eval_max_shape_similarity": 0.7951189307701135, "eval_max_tanimoto_similarity": 0.2942524352784044, "eval_runtime": 647.6732, "eval_samples_per_second": 1.544, "eval_steps_per_second": 0.193, "step": 110000 }, { "epoch": 10.419428138610112, "grad_norm": 0.036945220082998276, "learning_rate": 8.79568263586442e-05, "loss": 0.0869, "step": 110050 }, { "epoch": 10.42416209051316, "grad_norm": 0.03501870110630989, "learning_rate": 8.794630646552632e-05, "loss": 0.087, "step": 110100 }, { "epoch": 10.42889604241621, "grad_norm": 0.03996938839554787, "learning_rate": 8.793578657240843e-05, "loss": 0.0877, "step": 110150 }, { "epoch": 10.433629994319258, "grad_norm": 0.03444826975464821, "learning_rate": 8.792526667929054e-05, "loss": 0.0869, "step": 110200 }, { "epoch": 10.438363946222307, "grad_norm": 0.03483256697654724, "learning_rate": 8.791474678617265e-05, "loss": 0.087, "step": 110250 }, { "epoch": 10.443097898125355, "grad_norm": 0.03424128144979477, "learning_rate": 8.790422689305478e-05, "loss": 0.0873, "step": 110300 }, { "epoch": 10.447831850028404, "grad_norm": 0.03543893247842789, "learning_rate": 8.789370699993689e-05, "loss": 0.0872, "step": 110350 }, { "epoch": 10.452565801931453, "grad_norm": 0.03583306819200516, "learning_rate": 8.7883187106819e-05, "loss": 0.0867, "step": 110400 }, { "epoch": 10.457299753834501, "grad_norm": 0.03529247269034386, "learning_rate": 8.78726672137011e-05, "loss": 0.0873, "step": 110450 }, { "epoch": 10.46203370573755, "grad_norm": 0.033388469368219376, "learning_rate": 8.786214732058323e-05, "loss": 0.0877, "step": 110500 }, { "epoch": 10.466767657640599, "grad_norm": 0.03492714837193489, "learning_rate": 8.785162742746534e-05, "loss": 0.0879, "step": 110550 }, { "epoch": 10.471501609543648, "grad_norm": 0.036082807928323746, "learning_rate": 8.784110753434745e-05, "loss": 0.0869, "step": 110600 }, { "epoch": 10.476235561446696, "grad_norm": 0.03632142022252083, "learning_rate": 8.783058764122957e-05, "loss": 0.087, "step": 110650 }, { "epoch": 10.480969513349745, "grad_norm": 0.035611048340797424, "learning_rate": 8.782006774811168e-05, "loss": 0.0872, "step": 110700 }, { "epoch": 10.485703465252794, "grad_norm": 0.03435787186026573, "learning_rate": 8.78095478549938e-05, "loss": 0.0871, "step": 110750 }, { "epoch": 10.490437417155842, "grad_norm": 0.03370676562190056, "learning_rate": 8.779902796187592e-05, "loss": 0.0872, "step": 110800 }, { "epoch": 10.495171369058891, "grad_norm": 0.0351264663040638, "learning_rate": 8.778850806875802e-05, "loss": 0.0871, "step": 110850 }, { "epoch": 10.49990532096194, "grad_norm": 0.0360952727496624, "learning_rate": 8.777798817564013e-05, "loss": 0.0874, "step": 110900 }, { "epoch": 10.504639272864988, "grad_norm": 0.035785775631666183, "learning_rate": 8.776746828252226e-05, "loss": 0.0867, "step": 110950 }, { "epoch": 10.509373224768037, "grad_norm": 0.034711841493844986, "learning_rate": 8.775694838940437e-05, "loss": 0.0867, "step": 111000 }, { "epoch": 10.514107176671086, "grad_norm": 0.03488457202911377, "learning_rate": 8.774642849628648e-05, "loss": 0.087, "step": 111050 }, { "epoch": 10.518841128574135, "grad_norm": 0.03597729653120041, "learning_rate": 8.773590860316859e-05, "loss": 0.0873, "step": 111100 }, { "epoch": 10.523575080477183, "grad_norm": 0.035798750817775726, "learning_rate": 8.772538871005071e-05, "loss": 0.0871, "step": 111150 }, { "epoch": 10.52830903238023, "grad_norm": 0.03629698231816292, "learning_rate": 8.771486881693283e-05, "loss": 0.0871, "step": 111200 }, { "epoch": 10.533042984283279, "grad_norm": 0.037460651248693466, "learning_rate": 8.770434892381494e-05, "loss": 0.0873, "step": 111250 }, { "epoch": 10.537776936186328, "grad_norm": 0.03444128856062889, "learning_rate": 8.769382903069705e-05, "loss": 0.087, "step": 111300 }, { "epoch": 10.542510888089376, "grad_norm": 0.03658720850944519, "learning_rate": 8.768330913757916e-05, "loss": 0.0869, "step": 111350 }, { "epoch": 10.547244839992425, "grad_norm": 0.03315117955207825, "learning_rate": 8.767278924446129e-05, "loss": 0.0873, "step": 111400 }, { "epoch": 10.551978791895474, "grad_norm": 0.03484535589814186, "learning_rate": 8.76622693513434e-05, "loss": 0.0873, "step": 111450 }, { "epoch": 10.556712743798522, "grad_norm": 0.03703245893120766, "learning_rate": 8.76517494582255e-05, "loss": 0.087, "step": 111500 }, { "epoch": 10.561446695701571, "grad_norm": 0.03376846760511398, "learning_rate": 8.764122956510762e-05, "loss": 0.0867, "step": 111550 }, { "epoch": 10.56618064760462, "grad_norm": 0.038010288029909134, "learning_rate": 8.763070967198974e-05, "loss": 0.0871, "step": 111600 }, { "epoch": 10.570914599507669, "grad_norm": 0.035085875540971756, "learning_rate": 8.762018977887185e-05, "loss": 0.0867, "step": 111650 }, { "epoch": 10.575648551410717, "grad_norm": 0.034645918756723404, "learning_rate": 8.760966988575396e-05, "loss": 0.0872, "step": 111700 }, { "epoch": 10.580382503313766, "grad_norm": 0.034018419682979584, "learning_rate": 8.759914999263608e-05, "loss": 0.0871, "step": 111750 }, { "epoch": 10.585116455216815, "grad_norm": 0.03464508429169655, "learning_rate": 8.75886300995182e-05, "loss": 0.0872, "step": 111800 }, { "epoch": 10.589850407119863, "grad_norm": 0.03574172034859657, "learning_rate": 8.757811020640031e-05, "loss": 0.0868, "step": 111850 }, { "epoch": 10.594584359022912, "grad_norm": 0.03379138931632042, "learning_rate": 8.756759031328242e-05, "loss": 0.0866, "step": 111900 }, { "epoch": 10.59931831092596, "grad_norm": 0.03467416390776634, "learning_rate": 8.755707042016453e-05, "loss": 0.0871, "step": 111950 }, { "epoch": 10.60405226282901, "grad_norm": 0.03417998179793358, "learning_rate": 8.754655052704664e-05, "loss": 0.0869, "step": 112000 }, { "epoch": 10.608786214732058, "grad_norm": 0.03424917906522751, "learning_rate": 8.753603063392877e-05, "loss": 0.0869, "step": 112050 }, { "epoch": 10.613520166635107, "grad_norm": 0.03608887270092964, "learning_rate": 8.752551074081088e-05, "loss": 0.0871, "step": 112100 }, { "epoch": 10.618254118538156, "grad_norm": 0.0357188954949379, "learning_rate": 8.751499084769299e-05, "loss": 0.0872, "step": 112150 }, { "epoch": 10.622988070441204, "grad_norm": 0.0347740463912487, "learning_rate": 8.75044709545751e-05, "loss": 0.0873, "step": 112200 }, { "epoch": 10.627722022344253, "grad_norm": 0.03363197296857834, "learning_rate": 8.749395106145722e-05, "loss": 0.0873, "step": 112250 }, { "epoch": 10.632455974247302, "grad_norm": 0.03458359092473984, "learning_rate": 8.748343116833933e-05, "loss": 0.0868, "step": 112300 }, { "epoch": 10.63718992615035, "grad_norm": 0.03638596460223198, "learning_rate": 8.747291127522145e-05, "loss": 0.0876, "step": 112350 }, { "epoch": 10.6419238780534, "grad_norm": 0.035894159227609634, "learning_rate": 8.746239138210356e-05, "loss": 0.0872, "step": 112400 }, { "epoch": 10.646657829956448, "grad_norm": 0.03519044443964958, "learning_rate": 8.745187148898569e-05, "loss": 0.0867, "step": 112450 }, { "epoch": 10.651391781859497, "grad_norm": 0.037315189838409424, "learning_rate": 8.74413515958678e-05, "loss": 0.0868, "step": 112500 }, { "epoch": 10.656125733762545, "grad_norm": 0.03294236212968826, "learning_rate": 8.74308317027499e-05, "loss": 0.087, "step": 112550 }, { "epoch": 10.660859685665594, "grad_norm": 0.03646732121706009, "learning_rate": 8.742031180963201e-05, "loss": 0.0873, "step": 112600 }, { "epoch": 10.665593637568643, "grad_norm": 0.035554178059101105, "learning_rate": 8.740979191651412e-05, "loss": 0.0872, "step": 112650 }, { "epoch": 10.670327589471691, "grad_norm": 0.034879688173532486, "learning_rate": 8.739927202339625e-05, "loss": 0.0868, "step": 112700 }, { "epoch": 10.67506154137474, "grad_norm": 0.033547621220350266, "learning_rate": 8.738875213027836e-05, "loss": 0.0873, "step": 112750 }, { "epoch": 10.679795493277789, "grad_norm": 0.03534083068370819, "learning_rate": 8.737823223716047e-05, "loss": 0.0869, "step": 112800 }, { "epoch": 10.684529445180837, "grad_norm": 0.03414422273635864, "learning_rate": 8.736771234404259e-05, "loss": 0.0868, "step": 112850 }, { "epoch": 10.689263397083886, "grad_norm": 0.035668130964040756, "learning_rate": 8.735719245092471e-05, "loss": 0.0868, "step": 112900 }, { "epoch": 10.693997348986935, "grad_norm": 0.03294829651713371, "learning_rate": 8.734667255780682e-05, "loss": 0.0876, "step": 112950 }, { "epoch": 10.698731300889984, "grad_norm": 0.03557529300451279, "learning_rate": 8.733615266468893e-05, "loss": 0.0869, "step": 113000 }, { "epoch": 10.703465252793032, "grad_norm": 0.03598319739103317, "learning_rate": 8.732563277157104e-05, "loss": 0.0873, "step": 113050 }, { "epoch": 10.708199204696081, "grad_norm": 0.03336295858025551, "learning_rate": 8.731511287845315e-05, "loss": 0.0872, "step": 113100 }, { "epoch": 10.71293315659913, "grad_norm": 0.03366094082593918, "learning_rate": 8.730459298533528e-05, "loss": 0.0869, "step": 113150 }, { "epoch": 10.717667108502178, "grad_norm": 0.03470662236213684, "learning_rate": 8.729407309221739e-05, "loss": 0.0872, "step": 113200 }, { "epoch": 10.722401060405227, "grad_norm": 0.036097414791584015, "learning_rate": 8.72835531990995e-05, "loss": 0.0874, "step": 113250 }, { "epoch": 10.727135012308274, "grad_norm": 0.03438301756978035, "learning_rate": 8.72730333059816e-05, "loss": 0.0873, "step": 113300 }, { "epoch": 10.731868964211323, "grad_norm": 0.03433556854724884, "learning_rate": 8.726251341286373e-05, "loss": 0.0875, "step": 113350 }, { "epoch": 10.736602916114371, "grad_norm": 0.03457801043987274, "learning_rate": 8.725199351974584e-05, "loss": 0.087, "step": 113400 }, { "epoch": 10.74133686801742, "grad_norm": 0.03656437247991562, "learning_rate": 8.724147362662796e-05, "loss": 0.0873, "step": 113450 }, { "epoch": 10.746070819920469, "grad_norm": 0.03338319808244705, "learning_rate": 8.723095373351007e-05, "loss": 0.0869, "step": 113500 }, { "epoch": 10.750804771823518, "grad_norm": 0.0340261310338974, "learning_rate": 8.72204338403922e-05, "loss": 0.0868, "step": 113550 }, { "epoch": 10.755538723726566, "grad_norm": 0.03446972370147705, "learning_rate": 8.72099139472743e-05, "loss": 0.0872, "step": 113600 }, { "epoch": 10.760272675629615, "grad_norm": 0.037244439125061035, "learning_rate": 8.719939405415641e-05, "loss": 0.087, "step": 113650 }, { "epoch": 10.765006627532664, "grad_norm": 0.03472091257572174, "learning_rate": 8.718887416103852e-05, "loss": 0.0873, "step": 113700 }, { "epoch": 10.769740579435712, "grad_norm": 0.03381459042429924, "learning_rate": 8.717835426792063e-05, "loss": 0.087, "step": 113750 }, { "epoch": 10.774474531338761, "grad_norm": 0.03367117792367935, "learning_rate": 8.716783437480276e-05, "loss": 0.0868, "step": 113800 }, { "epoch": 10.77920848324181, "grad_norm": 0.03570891544222832, "learning_rate": 8.715731448168487e-05, "loss": 0.0872, "step": 113850 }, { "epoch": 10.783942435144859, "grad_norm": 0.03422778099775314, "learning_rate": 8.714679458856698e-05, "loss": 0.0873, "step": 113900 }, { "epoch": 10.788676387047907, "grad_norm": 0.036003123968839645, "learning_rate": 8.71362746954491e-05, "loss": 0.0873, "step": 113950 }, { "epoch": 10.793410338950956, "grad_norm": 0.03505688160657883, "learning_rate": 8.712575480233121e-05, "loss": 0.087, "step": 114000 }, { "epoch": 10.798144290854005, "grad_norm": 0.03915703296661377, "learning_rate": 8.711523490921333e-05, "loss": 0.0867, "step": 114050 }, { "epoch": 10.802878242757053, "grad_norm": 0.034950532019138336, "learning_rate": 8.710471501609544e-05, "loss": 0.0871, "step": 114100 }, { "epoch": 10.807612194660102, "grad_norm": 0.03356486186385155, "learning_rate": 8.709419512297755e-05, "loss": 0.0872, "step": 114150 }, { "epoch": 10.81234614656315, "grad_norm": 0.035530999302864075, "learning_rate": 8.708367522985968e-05, "loss": 0.0873, "step": 114200 }, { "epoch": 10.8170800984662, "grad_norm": 0.036303117871284485, "learning_rate": 8.707315533674179e-05, "loss": 0.0869, "step": 114250 }, { "epoch": 10.821814050369248, "grad_norm": 0.03457603603601456, "learning_rate": 8.70626354436239e-05, "loss": 0.0868, "step": 114300 }, { "epoch": 10.826548002272297, "grad_norm": 0.0348239541053772, "learning_rate": 8.7052115550506e-05, "loss": 0.0871, "step": 114350 }, { "epoch": 10.831281954175346, "grad_norm": 0.03457436338067055, "learning_rate": 8.704159565738811e-05, "loss": 0.0871, "step": 114400 }, { "epoch": 10.836015906078394, "grad_norm": 0.03559918329119682, "learning_rate": 8.703107576427024e-05, "loss": 0.0872, "step": 114450 }, { "epoch": 10.840749857981443, "grad_norm": 0.03544916957616806, "learning_rate": 8.702055587115235e-05, "loss": 0.087, "step": 114500 }, { "epoch": 10.845483809884492, "grad_norm": 0.03515021130442619, "learning_rate": 8.701003597803447e-05, "loss": 0.0872, "step": 114550 }, { "epoch": 10.85021776178754, "grad_norm": 0.03441315516829491, "learning_rate": 8.699951608491658e-05, "loss": 0.0872, "step": 114600 }, { "epoch": 10.854951713690589, "grad_norm": 0.036845408380031586, "learning_rate": 8.69889961917987e-05, "loss": 0.0871, "step": 114650 }, { "epoch": 10.859685665593638, "grad_norm": 0.03486834838986397, "learning_rate": 8.697847629868081e-05, "loss": 0.0872, "step": 114700 }, { "epoch": 10.864419617496686, "grad_norm": 0.03363087773323059, "learning_rate": 8.696795640556292e-05, "loss": 0.0868, "step": 114750 }, { "epoch": 10.869153569399735, "grad_norm": 0.03620847314596176, "learning_rate": 8.695743651244503e-05, "loss": 0.0874, "step": 114800 }, { "epoch": 10.873887521302784, "grad_norm": 0.0354875884950161, "learning_rate": 8.694691661932716e-05, "loss": 0.0876, "step": 114850 }, { "epoch": 10.878621473205833, "grad_norm": 0.03569573536515236, "learning_rate": 8.693639672620927e-05, "loss": 0.0872, "step": 114900 }, { "epoch": 10.883355425108881, "grad_norm": 0.034870922565460205, "learning_rate": 8.692587683309138e-05, "loss": 0.087, "step": 114950 }, { "epoch": 10.88808937701193, "grad_norm": 0.033584170043468475, "learning_rate": 8.691535693997349e-05, "loss": 0.0873, "step": 115000 }, { "epoch": 10.88808937701193, "eval_avg_Novelty": 0.9029345793113842, "eval_avg_Uniqueness": 0.9820381682367675, "eval_avg_Validity": 0.9912000000000001, "eval_avg_Validity * Uniqueness": 0.97334, "eval_avg_shape_similarity": 0.6579656944190552, "eval_avg_tanimoto_similarity": 0.13702272975167115, "eval_loss": 0.08502568304538727, "eval_max_shape_similarity": 0.7970345720689616, "eval_max_tanimoto_similarity": 0.2983797995112513, "eval_runtime": 642.5938, "eval_samples_per_second": 1.556, "eval_steps_per_second": 0.195, "step": 115000 }, { "epoch": 10.892823328914979, "grad_norm": 0.03440045192837715, "learning_rate": 8.690483704685561e-05, "loss": 0.0867, "step": 115050 }, { "epoch": 10.897557280818027, "grad_norm": 0.03563077747821808, "learning_rate": 8.689431715373772e-05, "loss": 0.0869, "step": 115100 }, { "epoch": 10.902291232721076, "grad_norm": 0.035219576209783554, "learning_rate": 8.688379726061984e-05, "loss": 0.0868, "step": 115150 }, { "epoch": 10.907025184624125, "grad_norm": 0.034378159791231155, "learning_rate": 8.687327736750195e-05, "loss": 0.0869, "step": 115200 }, { "epoch": 10.911759136527174, "grad_norm": 0.03358970955014229, "learning_rate": 8.686275747438406e-05, "loss": 0.0874, "step": 115250 }, { "epoch": 10.916493088430222, "grad_norm": 0.035528965294361115, "learning_rate": 8.685223758126619e-05, "loss": 0.0868, "step": 115300 }, { "epoch": 10.921227040333271, "grad_norm": 0.03412344306707382, "learning_rate": 8.68417176881483e-05, "loss": 0.0873, "step": 115350 }, { "epoch": 10.92596099223632, "grad_norm": 0.033580269664525986, "learning_rate": 8.68311977950304e-05, "loss": 0.0869, "step": 115400 }, { "epoch": 10.930694944139368, "grad_norm": 0.03698858246207237, "learning_rate": 8.682067790191251e-05, "loss": 0.0868, "step": 115450 }, { "epoch": 10.935428896042417, "grad_norm": 0.03418275713920593, "learning_rate": 8.681015800879464e-05, "loss": 0.0873, "step": 115500 }, { "epoch": 10.940162847945466, "grad_norm": 0.03514130413532257, "learning_rate": 8.679963811567675e-05, "loss": 0.0868, "step": 115550 }, { "epoch": 10.944896799848513, "grad_norm": 0.0346229150891304, "learning_rate": 8.678911822255886e-05, "loss": 0.0877, "step": 115600 }, { "epoch": 10.949630751751561, "grad_norm": 0.03529909998178482, "learning_rate": 8.677859832944098e-05, "loss": 0.0871, "step": 115650 }, { "epoch": 10.95436470365461, "grad_norm": 0.03543243929743767, "learning_rate": 8.676807843632309e-05, "loss": 0.087, "step": 115700 }, { "epoch": 10.959098655557659, "grad_norm": 0.033820394426584244, "learning_rate": 8.675755854320521e-05, "loss": 0.0873, "step": 115750 }, { "epoch": 10.963832607460708, "grad_norm": 0.03538556769490242, "learning_rate": 8.674703865008732e-05, "loss": 0.0873, "step": 115800 }, { "epoch": 10.968566559363756, "grad_norm": 0.033365070819854736, "learning_rate": 8.673651875696943e-05, "loss": 0.087, "step": 115850 }, { "epoch": 10.973300511266805, "grad_norm": 0.03488804027438164, "learning_rate": 8.672599886385154e-05, "loss": 0.0872, "step": 115900 }, { "epoch": 10.978034463169854, "grad_norm": 0.03546762093901634, "learning_rate": 8.671547897073367e-05, "loss": 0.0871, "step": 115950 }, { "epoch": 10.982768415072902, "grad_norm": 0.03457227349281311, "learning_rate": 8.670495907761578e-05, "loss": 0.0867, "step": 116000 }, { "epoch": 10.987502366975951, "grad_norm": 0.034418366849422455, "learning_rate": 8.669443918449789e-05, "loss": 0.0872, "step": 116050 }, { "epoch": 10.992236318879, "grad_norm": 0.034221190959215164, "learning_rate": 8.668391929138e-05, "loss": 0.0874, "step": 116100 }, { "epoch": 10.996970270782048, "grad_norm": 0.03356251120567322, "learning_rate": 8.667339939826212e-05, "loss": 0.0876, "step": 116150 }, { "epoch": 11.001704222685097, "grad_norm": 0.0381263867020607, "learning_rate": 8.666287950514423e-05, "loss": 0.0865, "step": 116200 }, { "epoch": 11.006438174588146, "grad_norm": 0.033920664340257645, "learning_rate": 8.665235961202635e-05, "loss": 0.0858, "step": 116250 }, { "epoch": 11.011172126491195, "grad_norm": 0.03478120639920235, "learning_rate": 8.664183971890846e-05, "loss": 0.0859, "step": 116300 }, { "epoch": 11.015906078394243, "grad_norm": 0.03533882275223732, "learning_rate": 8.663131982579057e-05, "loss": 0.0853, "step": 116350 }, { "epoch": 11.020640030297292, "grad_norm": 0.03675399348139763, "learning_rate": 8.66207999326727e-05, "loss": 0.0856, "step": 116400 }, { "epoch": 11.02537398220034, "grad_norm": 0.033419545739889145, "learning_rate": 8.66102800395548e-05, "loss": 0.086, "step": 116450 }, { "epoch": 11.03010793410339, "grad_norm": 0.03453643247485161, "learning_rate": 8.659976014643691e-05, "loss": 0.0854, "step": 116500 }, { "epoch": 11.034841886006438, "grad_norm": 0.03450950235128403, "learning_rate": 8.658924025331902e-05, "loss": 0.0859, "step": 116550 }, { "epoch": 11.039575837909487, "grad_norm": 0.03588263317942619, "learning_rate": 8.657872036020115e-05, "loss": 0.0862, "step": 116600 }, { "epoch": 11.044309789812536, "grad_norm": 0.035005658864974976, "learning_rate": 8.656820046708326e-05, "loss": 0.0862, "step": 116650 }, { "epoch": 11.049043741715584, "grad_norm": 0.03651358187198639, "learning_rate": 8.655768057396537e-05, "loss": 0.0862, "step": 116700 }, { "epoch": 11.053777693618633, "grad_norm": 0.035273123532533646, "learning_rate": 8.654716068084749e-05, "loss": 0.0857, "step": 116750 }, { "epoch": 11.058511645521682, "grad_norm": 0.037048548460006714, "learning_rate": 8.65366407877296e-05, "loss": 0.0863, "step": 116800 }, { "epoch": 11.06324559742473, "grad_norm": 0.03499402850866318, "learning_rate": 8.652612089461172e-05, "loss": 0.0854, "step": 116850 }, { "epoch": 11.067979549327779, "grad_norm": 0.03567328304052353, "learning_rate": 8.651560100149383e-05, "loss": 0.0862, "step": 116900 }, { "epoch": 11.072713501230828, "grad_norm": 0.036271657794713974, "learning_rate": 8.650508110837594e-05, "loss": 0.0861, "step": 116950 }, { "epoch": 11.077447453133876, "grad_norm": 0.03593989461660385, "learning_rate": 8.649456121525805e-05, "loss": 0.0859, "step": 117000 }, { "epoch": 11.082181405036925, "grad_norm": 0.03725830838084221, "learning_rate": 8.648404132214018e-05, "loss": 0.086, "step": 117050 }, { "epoch": 11.086915356939974, "grad_norm": 0.038215093314647675, "learning_rate": 8.647352142902228e-05, "loss": 0.086, "step": 117100 }, { "epoch": 11.091649308843023, "grad_norm": 0.03291284292936325, "learning_rate": 8.64630015359044e-05, "loss": 0.0861, "step": 117150 }, { "epoch": 11.096383260746071, "grad_norm": 0.03450831398367882, "learning_rate": 8.64524816427865e-05, "loss": 0.0864, "step": 117200 }, { "epoch": 11.10111721264912, "grad_norm": 0.03520488366484642, "learning_rate": 8.644196174966863e-05, "loss": 0.0864, "step": 117250 }, { "epoch": 11.105851164552169, "grad_norm": 0.036203332245349884, "learning_rate": 8.643144185655074e-05, "loss": 0.0863, "step": 117300 }, { "epoch": 11.110585116455217, "grad_norm": 0.03336810693144798, "learning_rate": 8.642092196343286e-05, "loss": 0.0862, "step": 117350 }, { "epoch": 11.115319068358266, "grad_norm": 0.035002563148736954, "learning_rate": 8.641040207031497e-05, "loss": 0.0858, "step": 117400 }, { "epoch": 11.120053020261315, "grad_norm": 0.03556722402572632, "learning_rate": 8.63998821771971e-05, "loss": 0.0858, "step": 117450 }, { "epoch": 11.124786972164364, "grad_norm": 0.035708989948034286, "learning_rate": 8.63893622840792e-05, "loss": 0.0859, "step": 117500 }, { "epoch": 11.129520924067412, "grad_norm": 0.035612016916275024, "learning_rate": 8.637884239096131e-05, "loss": 0.0863, "step": 117550 }, { "epoch": 11.134254875970461, "grad_norm": 0.03591463714838028, "learning_rate": 8.636832249784342e-05, "loss": 0.0857, "step": 117600 }, { "epoch": 11.13898882787351, "grad_norm": 0.0349629782140255, "learning_rate": 8.635780260472553e-05, "loss": 0.0865, "step": 117650 }, { "epoch": 11.143722779776558, "grad_norm": 0.03680134564638138, "learning_rate": 8.634728271160766e-05, "loss": 0.086, "step": 117700 }, { "epoch": 11.148456731679605, "grad_norm": 0.033792849630117416, "learning_rate": 8.633676281848977e-05, "loss": 0.0862, "step": 117750 }, { "epoch": 11.153190683582654, "grad_norm": 0.03645555302500725, "learning_rate": 8.632624292537188e-05, "loss": 0.0862, "step": 117800 }, { "epoch": 11.157924635485703, "grad_norm": 0.03807372599840164, "learning_rate": 8.6315723032254e-05, "loss": 0.0858, "step": 117850 }, { "epoch": 11.162658587388751, "grad_norm": 0.035968802869319916, "learning_rate": 8.630520313913611e-05, "loss": 0.0867, "step": 117900 }, { "epoch": 11.1673925392918, "grad_norm": 0.03380037099123001, "learning_rate": 8.629468324601823e-05, "loss": 0.086, "step": 117950 }, { "epoch": 11.172126491194849, "grad_norm": 0.035068828612565994, "learning_rate": 8.628416335290034e-05, "loss": 0.0866, "step": 118000 }, { "epoch": 11.176860443097898, "grad_norm": 0.035368841141462326, "learning_rate": 8.627364345978245e-05, "loss": 0.0861, "step": 118050 }, { "epoch": 11.181594395000946, "grad_norm": 0.03480028361082077, "learning_rate": 8.626312356666457e-05, "loss": 0.0861, "step": 118100 }, { "epoch": 11.186328346903995, "grad_norm": 0.03531240299344063, "learning_rate": 8.625260367354668e-05, "loss": 0.0866, "step": 118150 }, { "epoch": 11.191062298807044, "grad_norm": 0.03528823330998421, "learning_rate": 8.62420837804288e-05, "loss": 0.0859, "step": 118200 }, { "epoch": 11.195796250710092, "grad_norm": 0.03510338440537453, "learning_rate": 8.62315638873109e-05, "loss": 0.086, "step": 118250 }, { "epoch": 11.200530202613141, "grad_norm": 0.03517244756221771, "learning_rate": 8.622104399419301e-05, "loss": 0.0862, "step": 118300 }, { "epoch": 11.20526415451619, "grad_norm": 0.03417867794632912, "learning_rate": 8.621052410107514e-05, "loss": 0.0861, "step": 118350 }, { "epoch": 11.209998106419238, "grad_norm": 0.036200303584337234, "learning_rate": 8.620000420795725e-05, "loss": 0.0864, "step": 118400 }, { "epoch": 11.214732058322287, "grad_norm": 0.0341351181268692, "learning_rate": 8.618948431483937e-05, "loss": 0.0862, "step": 118450 }, { "epoch": 11.219466010225336, "grad_norm": 0.035306256264448166, "learning_rate": 8.617896442172148e-05, "loss": 0.0862, "step": 118500 }, { "epoch": 11.224199962128385, "grad_norm": 0.03524565324187279, "learning_rate": 8.61684445286036e-05, "loss": 0.0862, "step": 118550 }, { "epoch": 11.228933914031433, "grad_norm": 0.03500618785619736, "learning_rate": 8.615792463548571e-05, "loss": 0.0864, "step": 118600 }, { "epoch": 11.233667865934482, "grad_norm": 0.03515295311808586, "learning_rate": 8.614740474236782e-05, "loss": 0.086, "step": 118650 }, { "epoch": 11.23840181783753, "grad_norm": 0.03519611805677414, "learning_rate": 8.613688484924993e-05, "loss": 0.0865, "step": 118700 }, { "epoch": 11.24313576974058, "grad_norm": 0.03557886555790901, "learning_rate": 8.612636495613206e-05, "loss": 0.0865, "step": 118750 }, { "epoch": 11.247869721643628, "grad_norm": 0.03582064434885979, "learning_rate": 8.611584506301417e-05, "loss": 0.086, "step": 118800 }, { "epoch": 11.252603673546677, "grad_norm": 0.03533177450299263, "learning_rate": 8.610532516989627e-05, "loss": 0.0866, "step": 118850 }, { "epoch": 11.257337625449725, "grad_norm": 0.03501427173614502, "learning_rate": 8.609480527677838e-05, "loss": 0.0866, "step": 118900 }, { "epoch": 11.262071577352774, "grad_norm": 0.03558867797255516, "learning_rate": 8.608428538366051e-05, "loss": 0.0861, "step": 118950 }, { "epoch": 11.266805529255823, "grad_norm": 0.034996241331100464, "learning_rate": 8.607376549054262e-05, "loss": 0.0864, "step": 119000 }, { "epoch": 11.271539481158872, "grad_norm": 0.03687955439090729, "learning_rate": 8.606324559742474e-05, "loss": 0.0867, "step": 119050 }, { "epoch": 11.27627343306192, "grad_norm": 0.035670798271894455, "learning_rate": 8.605272570430685e-05, "loss": 0.0861, "step": 119100 }, { "epoch": 11.281007384964969, "grad_norm": 0.04168952628970146, "learning_rate": 8.604220581118896e-05, "loss": 0.0863, "step": 119150 }, { "epoch": 11.285741336868018, "grad_norm": 0.036126043647527695, "learning_rate": 8.603168591807108e-05, "loss": 0.086, "step": 119200 }, { "epoch": 11.290475288771066, "grad_norm": 0.03611931949853897, "learning_rate": 8.60211660249532e-05, "loss": 0.0861, "step": 119250 }, { "epoch": 11.295209240674115, "grad_norm": 0.035697437822818756, "learning_rate": 8.60106461318353e-05, "loss": 0.0864, "step": 119300 }, { "epoch": 11.299943192577164, "grad_norm": 0.03543398529291153, "learning_rate": 8.600012623871741e-05, "loss": 0.0866, "step": 119350 }, { "epoch": 11.304677144480213, "grad_norm": 0.034398552030324936, "learning_rate": 8.598960634559954e-05, "loss": 0.0866, "step": 119400 }, { "epoch": 11.309411096383261, "grad_norm": 0.03944121673703194, "learning_rate": 8.597908645248165e-05, "loss": 0.0864, "step": 119450 }, { "epoch": 11.31414504828631, "grad_norm": 0.03589792177081108, "learning_rate": 8.596856655936376e-05, "loss": 0.0862, "step": 119500 }, { "epoch": 11.318879000189359, "grad_norm": 0.033822089433670044, "learning_rate": 8.595804666624588e-05, "loss": 0.086, "step": 119550 }, { "epoch": 11.323612952092407, "grad_norm": 0.033553652465343475, "learning_rate": 8.594752677312799e-05, "loss": 0.0861, "step": 119600 }, { "epoch": 11.328346903995456, "grad_norm": 0.0342518612742424, "learning_rate": 8.593700688001011e-05, "loss": 0.0859, "step": 119650 }, { "epoch": 11.333080855898505, "grad_norm": 0.03529677912592888, "learning_rate": 8.592648698689222e-05, "loss": 0.0863, "step": 119700 }, { "epoch": 11.337814807801553, "grad_norm": 0.03743356466293335, "learning_rate": 8.591596709377433e-05, "loss": 0.0863, "step": 119750 }, { "epoch": 11.342548759704602, "grad_norm": 0.03477032110095024, "learning_rate": 8.590544720065644e-05, "loss": 0.0866, "step": 119800 }, { "epoch": 11.347282711607651, "grad_norm": 0.037561867386102676, "learning_rate": 8.589492730753856e-05, "loss": 0.0866, "step": 119850 }, { "epoch": 11.3520166635107, "grad_norm": 0.03600281849503517, "learning_rate": 8.588440741442067e-05, "loss": 0.0861, "step": 119900 }, { "epoch": 11.356750615413748, "grad_norm": 0.03482567146420479, "learning_rate": 8.587388752130278e-05, "loss": 0.086, "step": 119950 }, { "epoch": 11.361484567316795, "grad_norm": 0.03446221724152565, "learning_rate": 8.58633676281849e-05, "loss": 0.0867, "step": 120000 }, { "epoch": 11.361484567316795, "eval_avg_Novelty": 0.8970878386613604, "eval_avg_Uniqueness": 0.98161269653529, "eval_avg_Validity": 0.9907, "eval_avg_Validity * Uniqueness": 0.9724200000000001, "eval_avg_shape_similarity": 0.6618954271516064, "eval_avg_tanimoto_similarity": 0.13754137346272594, "eval_loss": 0.0846303403377533, "eval_max_shape_similarity": 0.7985291634479552, "eval_max_tanimoto_similarity": 0.3025607295693401, "eval_runtime": 627.9522, "eval_samples_per_second": 1.592, "eval_steps_per_second": 0.199, "step": 120000 }, { "epoch": 11.366218519219844, "grad_norm": 0.0351339727640152, "learning_rate": 8.585284773506702e-05, "loss": 0.0866, "step": 120050 }, { "epoch": 11.370952471122893, "grad_norm": 0.03568517044186592, "learning_rate": 8.584232784194913e-05, "loss": 0.0859, "step": 120100 }, { "epoch": 11.375686423025941, "grad_norm": 0.034629374742507935, "learning_rate": 8.583180794883125e-05, "loss": 0.0863, "step": 120150 }, { "epoch": 11.38042037492899, "grad_norm": 0.03370640054345131, "learning_rate": 8.582128805571336e-05, "loss": 0.0865, "step": 120200 }, { "epoch": 11.385154326832039, "grad_norm": 0.03484543412923813, "learning_rate": 8.581076816259547e-05, "loss": 0.0859, "step": 120250 }, { "epoch": 11.389888278735087, "grad_norm": 0.03492096811532974, "learning_rate": 8.580024826947759e-05, "loss": 0.0866, "step": 120300 }, { "epoch": 11.394622230638136, "grad_norm": 0.036569736897945404, "learning_rate": 8.57897283763597e-05, "loss": 0.0861, "step": 120350 }, { "epoch": 11.399356182541185, "grad_norm": 0.034559134393930435, "learning_rate": 8.577920848324181e-05, "loss": 0.0867, "step": 120400 }, { "epoch": 11.404090134444234, "grad_norm": 0.03635265678167343, "learning_rate": 8.576868859012392e-05, "loss": 0.0864, "step": 120450 }, { "epoch": 11.408824086347282, "grad_norm": 0.03500443696975708, "learning_rate": 8.575816869700605e-05, "loss": 0.0862, "step": 120500 }, { "epoch": 11.413558038250331, "grad_norm": 0.036528486758470535, "learning_rate": 8.574764880388816e-05, "loss": 0.0858, "step": 120550 }, { "epoch": 11.41829199015338, "grad_norm": 0.03506439924240112, "learning_rate": 8.573712891077026e-05, "loss": 0.0864, "step": 120600 }, { "epoch": 11.423025942056428, "grad_norm": 0.03456723690032959, "learning_rate": 8.572660901765239e-05, "loss": 0.086, "step": 120650 }, { "epoch": 11.427759893959477, "grad_norm": 0.0357157438993454, "learning_rate": 8.57160891245345e-05, "loss": 0.0863, "step": 120700 }, { "epoch": 11.432493845862526, "grad_norm": 0.034485168755054474, "learning_rate": 8.570556923141662e-05, "loss": 0.0864, "step": 120750 }, { "epoch": 11.437227797765575, "grad_norm": 0.035362694412469864, "learning_rate": 8.569504933829873e-05, "loss": 0.0863, "step": 120800 }, { "epoch": 11.441961749668623, "grad_norm": 0.03566397354006767, "learning_rate": 8.568452944518084e-05, "loss": 0.0864, "step": 120850 }, { "epoch": 11.446695701571672, "grad_norm": 0.03531496226787567, "learning_rate": 8.567400955206295e-05, "loss": 0.0863, "step": 120900 }, { "epoch": 11.45142965347472, "grad_norm": 0.035899680107831955, "learning_rate": 8.566348965894507e-05, "loss": 0.0862, "step": 120950 }, { "epoch": 11.45616360537777, "grad_norm": 0.03454378992319107, "learning_rate": 8.565296976582718e-05, "loss": 0.0863, "step": 121000 }, { "epoch": 11.460897557280818, "grad_norm": 0.03483562171459198, "learning_rate": 8.56424498727093e-05, "loss": 0.0861, "step": 121050 }, { "epoch": 11.465631509183867, "grad_norm": 0.03896969184279442, "learning_rate": 8.56319299795914e-05, "loss": 0.0861, "step": 121100 }, { "epoch": 11.470365461086915, "grad_norm": 0.035257164388895035, "learning_rate": 8.562141008647353e-05, "loss": 0.0863, "step": 121150 }, { "epoch": 11.475099412989964, "grad_norm": 0.03525417670607567, "learning_rate": 8.561089019335564e-05, "loss": 0.0861, "step": 121200 }, { "epoch": 11.479833364893013, "grad_norm": 0.03539520874619484, "learning_rate": 8.560037030023776e-05, "loss": 0.0864, "step": 121250 }, { "epoch": 11.484567316796062, "grad_norm": 0.03509126231074333, "learning_rate": 8.558985040711987e-05, "loss": 0.0864, "step": 121300 }, { "epoch": 11.48930126869911, "grad_norm": 0.03608722984790802, "learning_rate": 8.557933051400198e-05, "loss": 0.0868, "step": 121350 }, { "epoch": 11.494035220602159, "grad_norm": 0.034363023936748505, "learning_rate": 8.55688106208841e-05, "loss": 0.0862, "step": 121400 }, { "epoch": 11.498769172505208, "grad_norm": 0.03431776911020279, "learning_rate": 8.555829072776621e-05, "loss": 0.0863, "step": 121450 }, { "epoch": 11.503503124408256, "grad_norm": 0.034814704209566116, "learning_rate": 8.554777083464832e-05, "loss": 0.0867, "step": 121500 }, { "epoch": 11.508237076311305, "grad_norm": 0.03666016086935997, "learning_rate": 8.553725094153043e-05, "loss": 0.0862, "step": 121550 }, { "epoch": 11.512971028214354, "grad_norm": 0.03433642163872719, "learning_rate": 8.552673104841255e-05, "loss": 0.0864, "step": 121600 }, { "epoch": 11.517704980117403, "grad_norm": 0.035564124584198, "learning_rate": 8.551621115529466e-05, "loss": 0.0861, "step": 121650 }, { "epoch": 11.522438932020451, "grad_norm": 0.035713791847229004, "learning_rate": 8.550569126217677e-05, "loss": 0.086, "step": 121700 }, { "epoch": 11.5271728839235, "grad_norm": 0.03723111376166344, "learning_rate": 8.549517136905888e-05, "loss": 0.086, "step": 121750 }, { "epoch": 11.531906835826549, "grad_norm": 0.032835930585861206, "learning_rate": 8.548465147594101e-05, "loss": 0.0858, "step": 121800 }, { "epoch": 11.536640787729597, "grad_norm": 0.034854061901569366, "learning_rate": 8.547413158282313e-05, "loss": 0.086, "step": 121850 }, { "epoch": 11.541374739632646, "grad_norm": 0.03624197095632553, "learning_rate": 8.546361168970524e-05, "loss": 0.086, "step": 121900 }, { "epoch": 11.546108691535695, "grad_norm": 0.03533445671200752, "learning_rate": 8.545309179658735e-05, "loss": 0.0862, "step": 121950 }, { "epoch": 11.550842643438743, "grad_norm": 0.034592632204294205, "learning_rate": 8.544257190346946e-05, "loss": 0.0866, "step": 122000 }, { "epoch": 11.555576595341792, "grad_norm": 0.03606424480676651, "learning_rate": 8.543205201035158e-05, "loss": 0.0866, "step": 122050 }, { "epoch": 11.560310547244839, "grad_norm": 0.0349215492606163, "learning_rate": 8.542153211723369e-05, "loss": 0.0862, "step": 122100 }, { "epoch": 11.565044499147888, "grad_norm": 0.035957738757133484, "learning_rate": 8.54110122241158e-05, "loss": 0.0861, "step": 122150 }, { "epoch": 11.569778451050936, "grad_norm": 0.033950090408325195, "learning_rate": 8.540049233099791e-05, "loss": 0.0867, "step": 122200 }, { "epoch": 11.574512402953985, "grad_norm": 0.035070303827524185, "learning_rate": 8.538997243788004e-05, "loss": 0.086, "step": 122250 }, { "epoch": 11.579246354857034, "grad_norm": 0.035399775952100754, "learning_rate": 8.537945254476215e-05, "loss": 0.0864, "step": 122300 }, { "epoch": 11.583980306760083, "grad_norm": 0.03417159989476204, "learning_rate": 8.536893265164427e-05, "loss": 0.0865, "step": 122350 }, { "epoch": 11.588714258663131, "grad_norm": 0.0340486541390419, "learning_rate": 8.535841275852638e-05, "loss": 0.0864, "step": 122400 }, { "epoch": 11.59344821056618, "grad_norm": 0.03478574752807617, "learning_rate": 8.53478928654085e-05, "loss": 0.0864, "step": 122450 }, { "epoch": 11.598182162469229, "grad_norm": 0.0362972654402256, "learning_rate": 8.533737297229061e-05, "loss": 0.0866, "step": 122500 }, { "epoch": 11.602916114372277, "grad_norm": 0.03511129692196846, "learning_rate": 8.532685307917272e-05, "loss": 0.0863, "step": 122550 }, { "epoch": 11.607650066275326, "grad_norm": 0.03498636931180954, "learning_rate": 8.531633318605483e-05, "loss": 0.0867, "step": 122600 }, { "epoch": 11.612384018178375, "grad_norm": 0.035271260887384415, "learning_rate": 8.530581329293694e-05, "loss": 0.0861, "step": 122650 }, { "epoch": 11.617117970081424, "grad_norm": 0.034027621150016785, "learning_rate": 8.529529339981906e-05, "loss": 0.086, "step": 122700 }, { "epoch": 11.621851921984472, "grad_norm": 0.035063426941633224, "learning_rate": 8.528477350670117e-05, "loss": 0.0866, "step": 122750 }, { "epoch": 11.626585873887521, "grad_norm": 0.03650966286659241, "learning_rate": 8.527425361358328e-05, "loss": 0.0864, "step": 122800 }, { "epoch": 11.63131982579057, "grad_norm": 0.035556893795728683, "learning_rate": 8.526373372046539e-05, "loss": 0.0865, "step": 122850 }, { "epoch": 11.636053777693618, "grad_norm": 0.03350820392370224, "learning_rate": 8.525321382734752e-05, "loss": 0.0866, "step": 122900 }, { "epoch": 11.640787729596667, "grad_norm": 0.03437681496143341, "learning_rate": 8.524269393422964e-05, "loss": 0.0861, "step": 122950 }, { "epoch": 11.645521681499716, "grad_norm": 0.03611033782362938, "learning_rate": 8.523217404111175e-05, "loss": 0.086, "step": 123000 }, { "epoch": 11.650255633402764, "grad_norm": 0.03480210527777672, "learning_rate": 8.522165414799386e-05, "loss": 0.0863, "step": 123050 }, { "epoch": 11.654989585305813, "grad_norm": 0.035131312906742096, "learning_rate": 8.521113425487598e-05, "loss": 0.0859, "step": 123100 }, { "epoch": 11.659723537208862, "grad_norm": 0.035952478647232056, "learning_rate": 8.520061436175809e-05, "loss": 0.0864, "step": 123150 }, { "epoch": 11.66445748911191, "grad_norm": 0.03386390954256058, "learning_rate": 8.51900944686402e-05, "loss": 0.0866, "step": 123200 }, { "epoch": 11.66919144101496, "grad_norm": 0.03477538377046585, "learning_rate": 8.517957457552231e-05, "loss": 0.0865, "step": 123250 }, { "epoch": 11.673925392918008, "grad_norm": 0.03670781850814819, "learning_rate": 8.516905468240442e-05, "loss": 0.0863, "step": 123300 }, { "epoch": 11.678659344821057, "grad_norm": 0.03755876421928406, "learning_rate": 8.515853478928654e-05, "loss": 0.0864, "step": 123350 }, { "epoch": 11.683393296724105, "grad_norm": 0.0349947027862072, "learning_rate": 8.514801489616865e-05, "loss": 0.0862, "step": 123400 }, { "epoch": 11.688127248627154, "grad_norm": 0.03514595702290535, "learning_rate": 8.513749500305078e-05, "loss": 0.0863, "step": 123450 }, { "epoch": 11.692861200530203, "grad_norm": 0.03465435281395912, "learning_rate": 8.512697510993289e-05, "loss": 0.0862, "step": 123500 }, { "epoch": 11.697595152433252, "grad_norm": 0.03824174776673317, "learning_rate": 8.511645521681501e-05, "loss": 0.0863, "step": 123550 }, { "epoch": 11.7023291043363, "grad_norm": 0.03640294447541237, "learning_rate": 8.510593532369712e-05, "loss": 0.0866, "step": 123600 }, { "epoch": 11.707063056239349, "grad_norm": 0.036595627665519714, "learning_rate": 8.509541543057923e-05, "loss": 0.0864, "step": 123650 }, { "epoch": 11.711797008142398, "grad_norm": 0.0355365015566349, "learning_rate": 8.508489553746134e-05, "loss": 0.0862, "step": 123700 }, { "epoch": 11.716530960045446, "grad_norm": 0.03723069280385971, "learning_rate": 8.507437564434346e-05, "loss": 0.0863, "step": 123750 }, { "epoch": 11.721264911948495, "grad_norm": 0.0346350260078907, "learning_rate": 8.506385575122557e-05, "loss": 0.0869, "step": 123800 }, { "epoch": 11.725998863851544, "grad_norm": 0.03423637896776199, "learning_rate": 8.505333585810768e-05, "loss": 0.0862, "step": 123850 }, { "epoch": 11.730732815754592, "grad_norm": 0.03612057864665985, "learning_rate": 8.504281596498979e-05, "loss": 0.0864, "step": 123900 }, { "epoch": 11.735466767657641, "grad_norm": 0.037552837282419205, "learning_rate": 8.50322960718719e-05, "loss": 0.086, "step": 123950 }, { "epoch": 11.74020071956069, "grad_norm": 0.03606722503900528, "learning_rate": 8.502177617875403e-05, "loss": 0.0864, "step": 124000 }, { "epoch": 11.744934671463739, "grad_norm": 0.03598971664905548, "learning_rate": 8.501125628563615e-05, "loss": 0.0864, "step": 124050 }, { "epoch": 11.749668623366787, "grad_norm": 0.03572824224829674, "learning_rate": 8.500073639251826e-05, "loss": 0.0865, "step": 124100 }, { "epoch": 11.754402575269836, "grad_norm": 0.03545595332980156, "learning_rate": 8.499021649940037e-05, "loss": 0.0865, "step": 124150 }, { "epoch": 11.759136527172885, "grad_norm": 0.03434078022837639, "learning_rate": 8.497969660628249e-05, "loss": 0.0862, "step": 124200 }, { "epoch": 11.763870479075933, "grad_norm": 0.0355701707303524, "learning_rate": 8.49691767131646e-05, "loss": 0.0868, "step": 124250 }, { "epoch": 11.768604430978982, "grad_norm": 0.034987032413482666, "learning_rate": 8.495865682004671e-05, "loss": 0.0863, "step": 124300 }, { "epoch": 11.77333838288203, "grad_norm": 0.037702810019254684, "learning_rate": 8.494813692692882e-05, "loss": 0.0865, "step": 124350 }, { "epoch": 11.778072334785078, "grad_norm": 0.034216780215501785, "learning_rate": 8.493761703381094e-05, "loss": 0.086, "step": 124400 }, { "epoch": 11.782806286688126, "grad_norm": 0.03500504046678543, "learning_rate": 8.492709714069305e-05, "loss": 0.0867, "step": 124450 }, { "epoch": 11.787540238591175, "grad_norm": 0.03467869386076927, "learning_rate": 8.491657724757516e-05, "loss": 0.086, "step": 124500 }, { "epoch": 11.792274190494224, "grad_norm": 0.036043521016836166, "learning_rate": 8.490605735445727e-05, "loss": 0.0863, "step": 124550 }, { "epoch": 11.797008142397273, "grad_norm": 0.03383474051952362, "learning_rate": 8.48955374613394e-05, "loss": 0.0863, "step": 124600 }, { "epoch": 11.801742094300321, "grad_norm": 0.03381449729204178, "learning_rate": 8.488501756822152e-05, "loss": 0.0866, "step": 124650 }, { "epoch": 11.80647604620337, "grad_norm": 0.03629825636744499, "learning_rate": 8.487449767510363e-05, "loss": 0.0863, "step": 124700 }, { "epoch": 11.811209998106419, "grad_norm": 0.03512319549918175, "learning_rate": 8.486397778198574e-05, "loss": 0.0859, "step": 124750 }, { "epoch": 11.815943950009467, "grad_norm": 0.03681603819131851, "learning_rate": 8.485345788886785e-05, "loss": 0.0863, "step": 124800 }, { "epoch": 11.820677901912516, "grad_norm": 0.034477297216653824, "learning_rate": 8.484293799574997e-05, "loss": 0.0862, "step": 124850 }, { "epoch": 11.825411853815565, "grad_norm": 0.0355474129319191, "learning_rate": 8.483241810263208e-05, "loss": 0.0862, "step": 124900 }, { "epoch": 11.830145805718614, "grad_norm": 0.034785594791173935, "learning_rate": 8.482189820951419e-05, "loss": 0.0861, "step": 124950 }, { "epoch": 11.834879757621662, "grad_norm": 0.03525514528155327, "learning_rate": 8.48113783163963e-05, "loss": 0.0858, "step": 125000 }, { "epoch": 11.834879757621662, "eval_avg_Novelty": 0.9061696677548493, "eval_avg_Uniqueness": 0.981207588208008, "eval_avg_Validity": 0.9908600000000001, "eval_avg_Validity * Uniqueness": 0.97218, "eval_avg_shape_similarity": 0.6592789549700763, "eval_avg_tanimoto_similarity": 0.13889186153202399, "eval_loss": 0.08436888456344604, "eval_max_shape_similarity": 0.7953427807573543, "eval_max_tanimoto_similarity": 0.30581216570733755, "eval_runtime": 646.4728, "eval_samples_per_second": 1.547, "eval_steps_per_second": 0.193, "step": 125000 }, { "epoch": 11.839613709524711, "grad_norm": 0.03626144677400589, "learning_rate": 8.480085842327843e-05, "loss": 0.0863, "step": 125050 }, { "epoch": 11.84434766142776, "grad_norm": 0.03474648669362068, "learning_rate": 8.479033853016053e-05, "loss": 0.0857, "step": 125100 }, { "epoch": 11.849081613330808, "grad_norm": 0.03485456109046936, "learning_rate": 8.477981863704266e-05, "loss": 0.0861, "step": 125150 }, { "epoch": 11.853815565233857, "grad_norm": 0.034615885466337204, "learning_rate": 8.476929874392477e-05, "loss": 0.0857, "step": 125200 }, { "epoch": 11.858549517136906, "grad_norm": 0.03385838866233826, "learning_rate": 8.475877885080688e-05, "loss": 0.0866, "step": 125250 }, { "epoch": 11.863283469039954, "grad_norm": 0.035280924290418625, "learning_rate": 8.4748258957689e-05, "loss": 0.0865, "step": 125300 }, { "epoch": 11.868017420943003, "grad_norm": 0.03378637507557869, "learning_rate": 8.473773906457111e-05, "loss": 0.0862, "step": 125350 }, { "epoch": 11.872751372846052, "grad_norm": 0.03519013524055481, "learning_rate": 8.472721917145322e-05, "loss": 0.0862, "step": 125400 }, { "epoch": 11.8774853247491, "grad_norm": 0.03793320059776306, "learning_rate": 8.471669927833533e-05, "loss": 0.0863, "step": 125450 }, { "epoch": 11.88221927665215, "grad_norm": 0.03398273512721062, "learning_rate": 8.470617938521745e-05, "loss": 0.0861, "step": 125500 }, { "epoch": 11.886953228555198, "grad_norm": 0.03752632811665535, "learning_rate": 8.469565949209956e-05, "loss": 0.0862, "step": 125550 }, { "epoch": 11.891687180458247, "grad_norm": 0.03604326397180557, "learning_rate": 8.468513959898167e-05, "loss": 0.0863, "step": 125600 }, { "epoch": 11.896421132361295, "grad_norm": 0.03433679789304733, "learning_rate": 8.467461970586378e-05, "loss": 0.0864, "step": 125650 }, { "epoch": 11.901155084264344, "grad_norm": 0.03566249459981918, "learning_rate": 8.46640998127459e-05, "loss": 0.0867, "step": 125700 }, { "epoch": 11.905889036167393, "grad_norm": 0.03549635782837868, "learning_rate": 8.465357991962803e-05, "loss": 0.0866, "step": 125750 }, { "epoch": 11.910622988070442, "grad_norm": 0.03591369837522507, "learning_rate": 8.464306002651014e-05, "loss": 0.0865, "step": 125800 }, { "epoch": 11.91535693997349, "grad_norm": 0.04039783030748367, "learning_rate": 8.463254013339225e-05, "loss": 0.0864, "step": 125850 }, { "epoch": 11.920090891876539, "grad_norm": 0.03451510891318321, "learning_rate": 8.462202024027436e-05, "loss": 0.0861, "step": 125900 }, { "epoch": 11.924824843779588, "grad_norm": 0.03445811942219734, "learning_rate": 8.461150034715648e-05, "loss": 0.0856, "step": 125950 }, { "epoch": 11.929558795682636, "grad_norm": 0.035167206078767776, "learning_rate": 8.460098045403859e-05, "loss": 0.0863, "step": 126000 }, { "epoch": 11.934292747585685, "grad_norm": 0.03754906728863716, "learning_rate": 8.45904605609207e-05, "loss": 0.0859, "step": 126050 }, { "epoch": 11.939026699488734, "grad_norm": 0.0362725593149662, "learning_rate": 8.457994066780281e-05, "loss": 0.0861, "step": 126100 }, { "epoch": 11.943760651391782, "grad_norm": 0.03451032564043999, "learning_rate": 8.456942077468493e-05, "loss": 0.0867, "step": 126150 }, { "epoch": 11.948494603294831, "grad_norm": 0.036066506057977676, "learning_rate": 8.455890088156704e-05, "loss": 0.086, "step": 126200 }, { "epoch": 11.95322855519788, "grad_norm": 0.03609246015548706, "learning_rate": 8.454838098844917e-05, "loss": 0.0863, "step": 126250 }, { "epoch": 11.957962507100929, "grad_norm": 0.03311488404870033, "learning_rate": 8.453786109533128e-05, "loss": 0.0866, "step": 126300 }, { "epoch": 11.962696459003977, "grad_norm": 0.03575762361288071, "learning_rate": 8.45273412022134e-05, "loss": 0.0864, "step": 126350 }, { "epoch": 11.967430410907026, "grad_norm": 0.03450588509440422, "learning_rate": 8.451682130909551e-05, "loss": 0.0863, "step": 126400 }, { "epoch": 11.972164362810075, "grad_norm": 0.035696934908628464, "learning_rate": 8.450630141597762e-05, "loss": 0.0857, "step": 126450 }, { "epoch": 11.976898314713122, "grad_norm": 0.03484068438410759, "learning_rate": 8.449578152285973e-05, "loss": 0.0861, "step": 126500 }, { "epoch": 11.98163226661617, "grad_norm": 0.034539151936769485, "learning_rate": 8.448526162974184e-05, "loss": 0.0865, "step": 126550 }, { "epoch": 11.986366218519219, "grad_norm": 0.03836307302117348, "learning_rate": 8.447474173662396e-05, "loss": 0.0863, "step": 126600 }, { "epoch": 11.991100170422268, "grad_norm": 0.03513473644852638, "learning_rate": 8.446422184350607e-05, "loss": 0.0863, "step": 126650 }, { "epoch": 11.995834122325316, "grad_norm": 0.035038962960243225, "learning_rate": 8.445370195038818e-05, "loss": 0.0861, "step": 126700 }, { "epoch": 12.000568074228365, "grad_norm": 0.03351524472236633, "learning_rate": 8.444318205727029e-05, "loss": 0.0857, "step": 126750 }, { "epoch": 12.005302026131414, "grad_norm": 0.034954946488142014, "learning_rate": 8.443266216415242e-05, "loss": 0.0852, "step": 126800 }, { "epoch": 12.010035978034463, "grad_norm": 0.035652175545692444, "learning_rate": 8.442214227103454e-05, "loss": 0.085, "step": 126850 }, { "epoch": 12.014769929937511, "grad_norm": 0.03474574536085129, "learning_rate": 8.441162237791665e-05, "loss": 0.0847, "step": 126900 }, { "epoch": 12.01950388184056, "grad_norm": 0.037236884236335754, "learning_rate": 8.440110248479876e-05, "loss": 0.0849, "step": 126950 }, { "epoch": 12.024237833743609, "grad_norm": 0.036586787551641464, "learning_rate": 8.439058259168088e-05, "loss": 0.0849, "step": 127000 }, { "epoch": 12.028971785646657, "grad_norm": 0.03489250689744949, "learning_rate": 8.438006269856299e-05, "loss": 0.0852, "step": 127050 }, { "epoch": 12.033705737549706, "grad_norm": 0.03508783504366875, "learning_rate": 8.43695428054451e-05, "loss": 0.0856, "step": 127100 }, { "epoch": 12.038439689452755, "grad_norm": 0.036230992525815964, "learning_rate": 8.435902291232721e-05, "loss": 0.0854, "step": 127150 }, { "epoch": 12.043173641355803, "grad_norm": 0.03754277899861336, "learning_rate": 8.434850301920932e-05, "loss": 0.0851, "step": 127200 }, { "epoch": 12.047907593258852, "grad_norm": 0.03544549643993378, "learning_rate": 8.433798312609144e-05, "loss": 0.0853, "step": 127250 }, { "epoch": 12.052641545161901, "grad_norm": 0.03481866419315338, "learning_rate": 8.432746323297355e-05, "loss": 0.0851, "step": 127300 }, { "epoch": 12.05737549706495, "grad_norm": 0.03662819787859917, "learning_rate": 8.431694333985566e-05, "loss": 0.0857, "step": 127350 }, { "epoch": 12.062109448967998, "grad_norm": 0.04440794885158539, "learning_rate": 8.430642344673779e-05, "loss": 0.0848, "step": 127400 }, { "epoch": 12.066843400871047, "grad_norm": 0.03441886231303215, "learning_rate": 8.429590355361991e-05, "loss": 0.085, "step": 127450 }, { "epoch": 12.071577352774096, "grad_norm": 0.03647574037313461, "learning_rate": 8.428538366050202e-05, "loss": 0.0856, "step": 127500 }, { "epoch": 12.076311304677144, "grad_norm": 0.035290006548166275, "learning_rate": 8.427486376738413e-05, "loss": 0.0849, "step": 127550 }, { "epoch": 12.081045256580193, "grad_norm": 0.03531264513731003, "learning_rate": 8.426434387426624e-05, "loss": 0.085, "step": 127600 }, { "epoch": 12.085779208483242, "grad_norm": 0.036593418568372726, "learning_rate": 8.425382398114836e-05, "loss": 0.0853, "step": 127650 }, { "epoch": 12.09051316038629, "grad_norm": 0.03530692681670189, "learning_rate": 8.424330408803047e-05, "loss": 0.0848, "step": 127700 }, { "epoch": 12.09524711228934, "grad_norm": 0.03581322729587555, "learning_rate": 8.423278419491258e-05, "loss": 0.0857, "step": 127750 }, { "epoch": 12.099981064192388, "grad_norm": 0.03580109030008316, "learning_rate": 8.422226430179469e-05, "loss": 0.0856, "step": 127800 }, { "epoch": 12.104715016095437, "grad_norm": 0.03752163425087929, "learning_rate": 8.42117444086768e-05, "loss": 0.0855, "step": 127850 }, { "epoch": 12.109448967998485, "grad_norm": 0.03728130832314491, "learning_rate": 8.420122451555892e-05, "loss": 0.0851, "step": 127900 }, { "epoch": 12.114182919901534, "grad_norm": 0.036129146814346313, "learning_rate": 8.419070462244105e-05, "loss": 0.0858, "step": 127950 }, { "epoch": 12.118916871804583, "grad_norm": 0.034582722932100296, "learning_rate": 8.418018472932316e-05, "loss": 0.0849, "step": 128000 }, { "epoch": 12.123650823707631, "grad_norm": 0.03791363537311554, "learning_rate": 8.416966483620527e-05, "loss": 0.085, "step": 128050 }, { "epoch": 12.12838477561068, "grad_norm": 0.036684419959783554, "learning_rate": 8.415914494308739e-05, "loss": 0.0854, "step": 128100 }, { "epoch": 12.133118727513729, "grad_norm": 0.035842861980199814, "learning_rate": 8.41486250499695e-05, "loss": 0.0856, "step": 128150 }, { "epoch": 12.137852679416778, "grad_norm": 0.03627704828977585, "learning_rate": 8.413810515685161e-05, "loss": 0.0855, "step": 128200 }, { "epoch": 12.142586631319826, "grad_norm": 0.03526031970977783, "learning_rate": 8.412758526373372e-05, "loss": 0.085, "step": 128250 }, { "epoch": 12.147320583222875, "grad_norm": 0.03519895672798157, "learning_rate": 8.411706537061584e-05, "loss": 0.0853, "step": 128300 }, { "epoch": 12.152054535125924, "grad_norm": 0.03510008379817009, "learning_rate": 8.410654547749795e-05, "loss": 0.0853, "step": 128350 }, { "epoch": 12.156788487028972, "grad_norm": 0.052332762628793716, "learning_rate": 8.409602558438006e-05, "loss": 0.0851, "step": 128400 }, { "epoch": 12.161522438932021, "grad_norm": 0.035920701920986176, "learning_rate": 8.408550569126217e-05, "loss": 0.0858, "step": 128450 }, { "epoch": 12.16625639083507, "grad_norm": 0.036224741488695145, "learning_rate": 8.40749857981443e-05, "loss": 0.085, "step": 128500 }, { "epoch": 12.170990342738119, "grad_norm": 0.03539029508829117, "learning_rate": 8.406446590502642e-05, "loss": 0.0853, "step": 128550 }, { "epoch": 12.175724294641167, "grad_norm": 0.035482827574014664, "learning_rate": 8.405394601190853e-05, "loss": 0.0856, "step": 128600 }, { "epoch": 12.180458246544216, "grad_norm": 0.03527115657925606, "learning_rate": 8.404342611879064e-05, "loss": 0.0855, "step": 128650 }, { "epoch": 12.185192198447265, "grad_norm": 0.035412997007369995, "learning_rate": 8.403290622567275e-05, "loss": 0.0858, "step": 128700 }, { "epoch": 12.189926150350312, "grad_norm": 0.03577953577041626, "learning_rate": 8.402238633255487e-05, "loss": 0.0854, "step": 128750 }, { "epoch": 12.19466010225336, "grad_norm": 0.03571650758385658, "learning_rate": 8.401186643943698e-05, "loss": 0.0856, "step": 128800 }, { "epoch": 12.199394054156409, "grad_norm": 0.03644159436225891, "learning_rate": 8.400134654631909e-05, "loss": 0.0855, "step": 128850 }, { "epoch": 12.204128006059458, "grad_norm": 0.03512037917971611, "learning_rate": 8.39908266532012e-05, "loss": 0.0854, "step": 128900 }, { "epoch": 12.208861957962506, "grad_norm": 0.035825006663799286, "learning_rate": 8.398030676008332e-05, "loss": 0.0854, "step": 128950 }, { "epoch": 12.213595909865555, "grad_norm": 0.03550420328974724, "learning_rate": 8.396978686696543e-05, "loss": 0.0851, "step": 129000 }, { "epoch": 12.218329861768604, "grad_norm": 0.034779783338308334, "learning_rate": 8.395926697384756e-05, "loss": 0.0854, "step": 129050 }, { "epoch": 12.223063813671653, "grad_norm": 0.03660004958510399, "learning_rate": 8.394874708072967e-05, "loss": 0.0856, "step": 129100 }, { "epoch": 12.227797765574701, "grad_norm": 0.0360049307346344, "learning_rate": 8.393822718761178e-05, "loss": 0.0854, "step": 129150 }, { "epoch": 12.23253171747775, "grad_norm": 0.03622633218765259, "learning_rate": 8.39277072944939e-05, "loss": 0.0856, "step": 129200 }, { "epoch": 12.237265669380799, "grad_norm": 0.035029176622629166, "learning_rate": 8.391718740137601e-05, "loss": 0.0849, "step": 129250 }, { "epoch": 12.241999621283847, "grad_norm": 0.03523982688784599, "learning_rate": 8.390666750825812e-05, "loss": 0.0857, "step": 129300 }, { "epoch": 12.246733573186896, "grad_norm": 0.035971030592918396, "learning_rate": 8.389614761514023e-05, "loss": 0.0852, "step": 129350 }, { "epoch": 12.251467525089945, "grad_norm": 0.037196967750787735, "learning_rate": 8.388562772202235e-05, "loss": 0.0848, "step": 129400 }, { "epoch": 12.256201476992993, "grad_norm": 0.03413520008325577, "learning_rate": 8.387510782890446e-05, "loss": 0.0856, "step": 129450 }, { "epoch": 12.260935428896042, "grad_norm": 0.041406549513339996, "learning_rate": 8.386458793578657e-05, "loss": 0.0855, "step": 129500 }, { "epoch": 12.26566938079909, "grad_norm": 0.03619828820228577, "learning_rate": 8.385406804266868e-05, "loss": 0.0855, "step": 129550 }, { "epoch": 12.27040333270214, "grad_norm": 0.035130761563777924, "learning_rate": 8.38435481495508e-05, "loss": 0.0854, "step": 129600 }, { "epoch": 12.275137284605188, "grad_norm": 0.03664883226156235, "learning_rate": 8.383302825643293e-05, "loss": 0.0856, "step": 129650 }, { "epoch": 12.279871236508237, "grad_norm": 0.03567199036478996, "learning_rate": 8.382250836331504e-05, "loss": 0.0857, "step": 129700 }, { "epoch": 12.284605188411286, "grad_norm": 0.035476408898830414, "learning_rate": 8.381198847019715e-05, "loss": 0.0851, "step": 129750 }, { "epoch": 12.289339140314334, "grad_norm": 0.03624099865555763, "learning_rate": 8.380146857707926e-05, "loss": 0.0855, "step": 129800 }, { "epoch": 12.294073092217383, "grad_norm": 0.03470197692513466, "learning_rate": 8.379094868396138e-05, "loss": 0.0855, "step": 129850 }, { "epoch": 12.298807044120432, "grad_norm": 0.03733082115650177, "learning_rate": 8.378042879084349e-05, "loss": 0.0853, "step": 129900 }, { "epoch": 12.30354099602348, "grad_norm": 0.03649427369236946, "learning_rate": 8.37699088977256e-05, "loss": 0.0856, "step": 129950 }, { "epoch": 12.30827494792653, "grad_norm": 0.03640368580818176, "learning_rate": 8.375938900460771e-05, "loss": 0.0859, "step": 130000 }, { "epoch": 12.30827494792653, "eval_avg_Novelty": 0.9029841558116508, "eval_avg_Uniqueness": 0.9788862688034146, "eval_avg_Validity": 0.99192, "eval_avg_Validity * Uniqueness": 0.9709200000000001, "eval_avg_shape_similarity": 0.6608277879435488, "eval_avg_tanimoto_similarity": 0.14053163280718903, "eval_loss": 0.08429316431283951, "eval_max_shape_similarity": 0.79919880993563, "eval_max_tanimoto_similarity": 0.31097702937752225, "eval_runtime": 638.6148, "eval_samples_per_second": 1.566, "eval_steps_per_second": 0.196, "step": 130000 }, { "epoch": 12.313008899829578, "grad_norm": 0.03450571373105049, "learning_rate": 8.374886911148983e-05, "loss": 0.0856, "step": 130050 }, { "epoch": 12.317742851732627, "grad_norm": 0.0363246314227581, "learning_rate": 8.373834921837194e-05, "loss": 0.0855, "step": 130100 }, { "epoch": 12.322476803635675, "grad_norm": 0.03703524172306061, "learning_rate": 8.372782932525405e-05, "loss": 0.0856, "step": 130150 }, { "epoch": 12.327210755538724, "grad_norm": 0.035118211060762405, "learning_rate": 8.371730943213618e-05, "loss": 0.086, "step": 130200 }, { "epoch": 12.331944707441773, "grad_norm": 0.039552874863147736, "learning_rate": 8.370678953901829e-05, "loss": 0.0855, "step": 130250 }, { "epoch": 12.336678659344821, "grad_norm": 0.036952003836631775, "learning_rate": 8.369626964590041e-05, "loss": 0.0859, "step": 130300 }, { "epoch": 12.34141261124787, "grad_norm": 0.03546760976314545, "learning_rate": 8.368574975278252e-05, "loss": 0.0855, "step": 130350 }, { "epoch": 12.346146563150919, "grad_norm": 0.03661691024899483, "learning_rate": 8.367522985966463e-05, "loss": 0.085, "step": 130400 }, { "epoch": 12.350880515053968, "grad_norm": 0.03524031117558479, "learning_rate": 8.366470996654674e-05, "loss": 0.0855, "step": 130450 }, { "epoch": 12.355614466957016, "grad_norm": 0.035824965685606, "learning_rate": 8.365419007342886e-05, "loss": 0.0851, "step": 130500 }, { "epoch": 12.360348418860065, "grad_norm": 0.037606772035360336, "learning_rate": 8.364367018031097e-05, "loss": 0.0854, "step": 130550 }, { "epoch": 12.365082370763114, "grad_norm": 0.03804304823279381, "learning_rate": 8.363315028719308e-05, "loss": 0.0854, "step": 130600 }, { "epoch": 12.369816322666162, "grad_norm": 0.034500982612371445, "learning_rate": 8.362263039407519e-05, "loss": 0.0854, "step": 130650 }, { "epoch": 12.374550274569211, "grad_norm": 0.03564690425992012, "learning_rate": 8.361211050095731e-05, "loss": 0.0856, "step": 130700 }, { "epoch": 12.37928422647226, "grad_norm": 0.03659917414188385, "learning_rate": 8.360159060783944e-05, "loss": 0.0854, "step": 130750 }, { "epoch": 12.384018178375308, "grad_norm": 0.03638831153512001, "learning_rate": 8.359107071472155e-05, "loss": 0.0859, "step": 130800 }, { "epoch": 12.388752130278357, "grad_norm": 0.037897247821092606, "learning_rate": 8.358055082160366e-05, "loss": 0.0855, "step": 130850 }, { "epoch": 12.393486082181404, "grad_norm": 0.035197798162698746, "learning_rate": 8.357003092848577e-05, "loss": 0.0853, "step": 130900 }, { "epoch": 12.398220034084453, "grad_norm": 0.0342276506125927, "learning_rate": 8.355951103536789e-05, "loss": 0.0856, "step": 130950 }, { "epoch": 12.402953985987502, "grad_norm": 0.034949708729982376, "learning_rate": 8.354899114225e-05, "loss": 0.0852, "step": 131000 }, { "epoch": 12.40768793789055, "grad_norm": 0.03435451164841652, "learning_rate": 8.353847124913211e-05, "loss": 0.0854, "step": 131050 }, { "epoch": 12.412421889793599, "grad_norm": 0.03595748916268349, "learning_rate": 8.352795135601422e-05, "loss": 0.0856, "step": 131100 }, { "epoch": 12.417155841696648, "grad_norm": 0.035909369587898254, "learning_rate": 8.351743146289634e-05, "loss": 0.085, "step": 131150 }, { "epoch": 12.421889793599696, "grad_norm": 0.03462200239300728, "learning_rate": 8.350691156977845e-05, "loss": 0.0855, "step": 131200 }, { "epoch": 12.426623745502745, "grad_norm": 0.03390517830848694, "learning_rate": 8.349639167666056e-05, "loss": 0.0855, "step": 131250 }, { "epoch": 12.431357697405794, "grad_norm": 0.03597617149353027, "learning_rate": 8.348587178354269e-05, "loss": 0.0854, "step": 131300 }, { "epoch": 12.436091649308842, "grad_norm": 0.03436040133237839, "learning_rate": 8.347535189042481e-05, "loss": 0.0853, "step": 131350 }, { "epoch": 12.440825601211891, "grad_norm": 0.0339069589972496, "learning_rate": 8.346483199730692e-05, "loss": 0.0854, "step": 131400 }, { "epoch": 12.44555955311494, "grad_norm": 0.03467506170272827, "learning_rate": 8.345431210418903e-05, "loss": 0.085, "step": 131450 }, { "epoch": 12.450293505017989, "grad_norm": 0.03473043069243431, "learning_rate": 8.344379221107114e-05, "loss": 0.0856, "step": 131500 }, { "epoch": 12.455027456921037, "grad_norm": 0.03478259965777397, "learning_rate": 8.343327231795325e-05, "loss": 0.0853, "step": 131550 }, { "epoch": 12.459761408824086, "grad_norm": 0.03489895910024643, "learning_rate": 8.342275242483537e-05, "loss": 0.0855, "step": 131600 }, { "epoch": 12.464495360727135, "grad_norm": 0.03630922734737396, "learning_rate": 8.341223253171748e-05, "loss": 0.0853, "step": 131650 }, { "epoch": 12.469229312630183, "grad_norm": 0.033518463373184204, "learning_rate": 8.340171263859959e-05, "loss": 0.0859, "step": 131700 }, { "epoch": 12.473963264533232, "grad_norm": 0.035293906927108765, "learning_rate": 8.33911927454817e-05, "loss": 0.0854, "step": 131750 }, { "epoch": 12.47869721643628, "grad_norm": 0.03488360345363617, "learning_rate": 8.338067285236382e-05, "loss": 0.0855, "step": 131800 }, { "epoch": 12.48343116833933, "grad_norm": 0.03351309522986412, "learning_rate": 8.337015295924593e-05, "loss": 0.0852, "step": 131850 }, { "epoch": 12.488165120242378, "grad_norm": 0.03731545805931091, "learning_rate": 8.335963306612806e-05, "loss": 0.0858, "step": 131900 }, { "epoch": 12.492899072145427, "grad_norm": 0.036125969141721725, "learning_rate": 8.334911317301017e-05, "loss": 0.0859, "step": 131950 }, { "epoch": 12.497633024048476, "grad_norm": 0.036576539278030396, "learning_rate": 8.333859327989229e-05, "loss": 0.0858, "step": 132000 }, { "epoch": 12.502366975951524, "grad_norm": 0.036030109971761703, "learning_rate": 8.33280733867744e-05, "loss": 0.0856, "step": 132050 }, { "epoch": 12.507100927854573, "grad_norm": 0.03464328125119209, "learning_rate": 8.331755349365651e-05, "loss": 0.0858, "step": 132100 }, { "epoch": 12.511834879757622, "grad_norm": 0.03469289839267731, "learning_rate": 8.330703360053862e-05, "loss": 0.0857, "step": 132150 }, { "epoch": 12.51656883166067, "grad_norm": 0.03617391735315323, "learning_rate": 8.329651370742073e-05, "loss": 0.0857, "step": 132200 }, { "epoch": 12.52130278356372, "grad_norm": 0.035257939249277115, "learning_rate": 8.328599381430285e-05, "loss": 0.0858, "step": 132250 }, { "epoch": 12.526036735466768, "grad_norm": 0.03500572219491005, "learning_rate": 8.327547392118496e-05, "loss": 0.0849, "step": 132300 }, { "epoch": 12.530770687369817, "grad_norm": 0.03522171825170517, "learning_rate": 8.326495402806707e-05, "loss": 0.0856, "step": 132350 }, { "epoch": 12.535504639272865, "grad_norm": 0.03504079952836037, "learning_rate": 8.32544341349492e-05, "loss": 0.0854, "step": 132400 }, { "epoch": 12.540238591175914, "grad_norm": 0.03476596623659134, "learning_rate": 8.324391424183132e-05, "loss": 0.0853, "step": 132450 }, { "epoch": 12.544972543078963, "grad_norm": 0.03484087809920311, "learning_rate": 8.323339434871343e-05, "loss": 0.0858, "step": 132500 }, { "epoch": 12.549706494982011, "grad_norm": 0.03621827811002731, "learning_rate": 8.322287445559554e-05, "loss": 0.0852, "step": 132550 }, { "epoch": 12.55444044688506, "grad_norm": 0.032963480800390244, "learning_rate": 8.321235456247765e-05, "loss": 0.0857, "step": 132600 }, { "epoch": 12.559174398788109, "grad_norm": 0.03577594459056854, "learning_rate": 8.320183466935977e-05, "loss": 0.0854, "step": 132650 }, { "epoch": 12.563908350691158, "grad_norm": 0.034276578575372696, "learning_rate": 8.319131477624188e-05, "loss": 0.0857, "step": 132700 }, { "epoch": 12.568642302594206, "grad_norm": 0.0341242216527462, "learning_rate": 8.318079488312399e-05, "loss": 0.0855, "step": 132750 }, { "epoch": 12.573376254497255, "grad_norm": 0.03643658757209778, "learning_rate": 8.31702749900061e-05, "loss": 0.0863, "step": 132800 }, { "epoch": 12.578110206400304, "grad_norm": 0.03516819700598717, "learning_rate": 8.315975509688821e-05, "loss": 0.0851, "step": 132850 }, { "epoch": 12.582844158303352, "grad_norm": 0.03655871003866196, "learning_rate": 8.314923520377033e-05, "loss": 0.0859, "step": 132900 }, { "epoch": 12.587578110206401, "grad_norm": 0.037190623581409454, "learning_rate": 8.313871531065244e-05, "loss": 0.0855, "step": 132950 }, { "epoch": 12.59231206210945, "grad_norm": 0.03516102954745293, "learning_rate": 8.312819541753457e-05, "loss": 0.086, "step": 133000 }, { "epoch": 12.597046014012498, "grad_norm": 0.035722117871046066, "learning_rate": 8.311767552441668e-05, "loss": 0.0858, "step": 133050 }, { "epoch": 12.601779965915547, "grad_norm": 0.0367349237203598, "learning_rate": 8.31071556312988e-05, "loss": 0.0858, "step": 133100 }, { "epoch": 12.606513917818596, "grad_norm": 0.03638356178998947, "learning_rate": 8.309663573818091e-05, "loss": 0.0856, "step": 133150 }, { "epoch": 12.611247869721643, "grad_norm": 0.0361463688313961, "learning_rate": 8.308611584506302e-05, "loss": 0.0857, "step": 133200 }, { "epoch": 12.615981821624692, "grad_norm": 0.0357649102807045, "learning_rate": 8.307559595194513e-05, "loss": 0.0855, "step": 133250 }, { "epoch": 12.62071577352774, "grad_norm": 0.03493880480527878, "learning_rate": 8.306507605882725e-05, "loss": 0.085, "step": 133300 }, { "epoch": 12.625449725430789, "grad_norm": 0.03553501516580582, "learning_rate": 8.305455616570936e-05, "loss": 0.0851, "step": 133350 }, { "epoch": 12.630183677333838, "grad_norm": 0.03475245088338852, "learning_rate": 8.304403627259147e-05, "loss": 0.0854, "step": 133400 }, { "epoch": 12.634917629236886, "grad_norm": 0.037144288420677185, "learning_rate": 8.303351637947358e-05, "loss": 0.0851, "step": 133450 }, { "epoch": 12.639651581139935, "grad_norm": 0.03658945485949516, "learning_rate": 8.30229964863557e-05, "loss": 0.0855, "step": 133500 }, { "epoch": 12.644385533042984, "grad_norm": 0.037978366017341614, "learning_rate": 8.301247659323783e-05, "loss": 0.0857, "step": 133550 }, { "epoch": 12.649119484946032, "grad_norm": 0.03697213903069496, "learning_rate": 8.300195670011994e-05, "loss": 0.0854, "step": 133600 }, { "epoch": 12.653853436849081, "grad_norm": 0.034233156591653824, "learning_rate": 8.299143680700205e-05, "loss": 0.0853, "step": 133650 }, { "epoch": 12.65858738875213, "grad_norm": 0.034911975264549255, "learning_rate": 8.298091691388416e-05, "loss": 0.0855, "step": 133700 }, { "epoch": 12.663321340655179, "grad_norm": 0.036737535148859024, "learning_rate": 8.297039702076628e-05, "loss": 0.0855, "step": 133750 }, { "epoch": 12.668055292558227, "grad_norm": 0.035127297043800354, "learning_rate": 8.295987712764839e-05, "loss": 0.0854, "step": 133800 }, { "epoch": 12.672789244461276, "grad_norm": 0.038048017770051956, "learning_rate": 8.29493572345305e-05, "loss": 0.0853, "step": 133850 }, { "epoch": 12.677523196364325, "grad_norm": 0.03569793701171875, "learning_rate": 8.293883734141261e-05, "loss": 0.0858, "step": 133900 }, { "epoch": 12.682257148267373, "grad_norm": 0.0349373035132885, "learning_rate": 8.292831744829473e-05, "loss": 0.0861, "step": 133950 }, { "epoch": 12.686991100170422, "grad_norm": 0.035735178738832474, "learning_rate": 8.291779755517684e-05, "loss": 0.0852, "step": 134000 }, { "epoch": 12.69172505207347, "grad_norm": 0.03581429272890091, "learning_rate": 8.290727766205895e-05, "loss": 0.0857, "step": 134050 }, { "epoch": 12.69645900397652, "grad_norm": 0.035165105015039444, "learning_rate": 8.289675776894107e-05, "loss": 0.0861, "step": 134100 }, { "epoch": 12.701192955879568, "grad_norm": 0.03443041443824768, "learning_rate": 8.288623787582318e-05, "loss": 0.0858, "step": 134150 }, { "epoch": 12.705926907782617, "grad_norm": 0.037421002984046936, "learning_rate": 8.287571798270531e-05, "loss": 0.0857, "step": 134200 }, { "epoch": 12.710660859685666, "grad_norm": 0.03508120775222778, "learning_rate": 8.286519808958742e-05, "loss": 0.0855, "step": 134250 }, { "epoch": 12.715394811588714, "grad_norm": 0.03344334289431572, "learning_rate": 8.285467819646953e-05, "loss": 0.0853, "step": 134300 }, { "epoch": 12.720128763491763, "grad_norm": 0.03522729501128197, "learning_rate": 8.284415830335164e-05, "loss": 0.0854, "step": 134350 }, { "epoch": 12.724862715394812, "grad_norm": 0.03508356958627701, "learning_rate": 8.283363841023376e-05, "loss": 0.0856, "step": 134400 }, { "epoch": 12.72959666729786, "grad_norm": 0.035487741231918335, "learning_rate": 8.282311851711587e-05, "loss": 0.0853, "step": 134450 }, { "epoch": 12.73433061920091, "grad_norm": 0.03445054963231087, "learning_rate": 8.281259862399798e-05, "loss": 0.0855, "step": 134500 }, { "epoch": 12.739064571103958, "grad_norm": 0.037576690316200256, "learning_rate": 8.280207873088009e-05, "loss": 0.085, "step": 134550 }, { "epoch": 12.743798523007007, "grad_norm": 0.03571225702762604, "learning_rate": 8.279155883776221e-05, "loss": 0.0853, "step": 134600 }, { "epoch": 12.748532474910055, "grad_norm": 0.035365886986255646, "learning_rate": 8.278103894464432e-05, "loss": 0.0855, "step": 134650 }, { "epoch": 12.753266426813104, "grad_norm": 0.03512631729245186, "learning_rate": 8.277051905152645e-05, "loss": 0.0857, "step": 134700 }, { "epoch": 12.758000378716153, "grad_norm": 0.03632286563515663, "learning_rate": 8.275999915840856e-05, "loss": 0.086, "step": 134750 }, { "epoch": 12.762734330619201, "grad_norm": 0.03536025434732437, "learning_rate": 8.274947926529067e-05, "loss": 0.0857, "step": 134800 }, { "epoch": 12.76746828252225, "grad_norm": 0.03594806045293808, "learning_rate": 8.273895937217279e-05, "loss": 0.086, "step": 134850 }, { "epoch": 12.772202234425299, "grad_norm": 0.03648468106985092, "learning_rate": 8.27284394790549e-05, "loss": 0.0854, "step": 134900 }, { "epoch": 12.776936186328347, "grad_norm": 0.035307079553604126, "learning_rate": 8.271791958593701e-05, "loss": 0.0852, "step": 134950 }, { "epoch": 12.781670138231396, "grad_norm": 0.03560966998338699, "learning_rate": 8.270739969281912e-05, "loss": 0.0856, "step": 135000 }, { "epoch": 12.781670138231396, "eval_avg_Novelty": 0.897872512247113, "eval_avg_Uniqueness": 0.9779309008099077, "eval_avg_Validity": 0.9920000000000001, "eval_avg_Validity * Uniqueness": 0.97006, "eval_avg_shape_similarity": 0.6614274703505317, "eval_avg_tanimoto_similarity": 0.14061172342823403, "eval_loss": 0.08383318781852722, "eval_max_shape_similarity": 0.7992403034380672, "eval_max_tanimoto_similarity": 0.3070727508580711, "eval_runtime": 641.3115, "eval_samples_per_second": 1.559, "eval_steps_per_second": 0.195, "step": 135000 }, { "epoch": 12.786404090134445, "grad_norm": 0.0345722995698452, "learning_rate": 8.269687979970124e-05, "loss": 0.0858, "step": 135050 }, { "epoch": 12.791138042037494, "grad_norm": 0.03627732768654823, "learning_rate": 8.268635990658335e-05, "loss": 0.0857, "step": 135100 }, { "epoch": 12.795871993940542, "grad_norm": 0.03455393761396408, "learning_rate": 8.267584001346546e-05, "loss": 0.0859, "step": 135150 }, { "epoch": 12.800605945843591, "grad_norm": 0.03555155172944069, "learning_rate": 8.266532012034758e-05, "loss": 0.0856, "step": 135200 }, { "epoch": 12.80533989774664, "grad_norm": 0.033953212201595306, "learning_rate": 8.265480022722971e-05, "loss": 0.0858, "step": 135250 }, { "epoch": 12.810073849649687, "grad_norm": 0.035312291234731674, "learning_rate": 8.264428033411182e-05, "loss": 0.086, "step": 135300 }, { "epoch": 12.814807801552735, "grad_norm": 0.03529747575521469, "learning_rate": 8.263376044099393e-05, "loss": 0.0855, "step": 135350 }, { "epoch": 12.819541753455784, "grad_norm": 0.03486218303442001, "learning_rate": 8.262324054787604e-05, "loss": 0.0858, "step": 135400 }, { "epoch": 12.824275705358833, "grad_norm": 0.03549419343471527, "learning_rate": 8.261272065475815e-05, "loss": 0.0859, "step": 135450 }, { "epoch": 12.829009657261881, "grad_norm": 0.03501481935381889, "learning_rate": 8.260220076164027e-05, "loss": 0.0859, "step": 135500 }, { "epoch": 12.83374360916493, "grad_norm": 0.03614414483308792, "learning_rate": 8.259168086852238e-05, "loss": 0.0851, "step": 135550 }, { "epoch": 12.838477561067979, "grad_norm": 0.035381391644477844, "learning_rate": 8.258116097540449e-05, "loss": 0.0856, "step": 135600 }, { "epoch": 12.843211512971028, "grad_norm": 0.036259450018405914, "learning_rate": 8.25706410822866e-05, "loss": 0.0856, "step": 135650 }, { "epoch": 12.847945464874076, "grad_norm": 0.034187499433755875, "learning_rate": 8.256012118916872e-05, "loss": 0.0854, "step": 135700 }, { "epoch": 12.852679416777125, "grad_norm": 0.03456223011016846, "learning_rate": 8.254960129605083e-05, "loss": 0.086, "step": 135750 }, { "epoch": 12.857413368680174, "grad_norm": 0.035981565713882446, "learning_rate": 8.253908140293295e-05, "loss": 0.0854, "step": 135800 }, { "epoch": 12.862147320583222, "grad_norm": 0.03467689827084541, "learning_rate": 8.252856150981506e-05, "loss": 0.0849, "step": 135850 }, { "epoch": 12.866881272486271, "grad_norm": 0.034608468413352966, "learning_rate": 8.251804161669719e-05, "loss": 0.0857, "step": 135900 }, { "epoch": 12.87161522438932, "grad_norm": 0.0360528826713562, "learning_rate": 8.25075217235793e-05, "loss": 0.0858, "step": 135950 }, { "epoch": 12.876349176292369, "grad_norm": 0.035346876829862595, "learning_rate": 8.249700183046141e-05, "loss": 0.0856, "step": 136000 }, { "epoch": 12.881083128195417, "grad_norm": 0.033766645938158035, "learning_rate": 8.248648193734352e-05, "loss": 0.0856, "step": 136050 }, { "epoch": 12.885817080098466, "grad_norm": 0.033372726291418076, "learning_rate": 8.247596204422563e-05, "loss": 0.0857, "step": 136100 }, { "epoch": 12.890551032001515, "grad_norm": 0.03536083921790123, "learning_rate": 8.246544215110775e-05, "loss": 0.0855, "step": 136150 }, { "epoch": 12.895284983904563, "grad_norm": 0.0347115583717823, "learning_rate": 8.245492225798986e-05, "loss": 0.0855, "step": 136200 }, { "epoch": 12.900018935807612, "grad_norm": 0.03449864685535431, "learning_rate": 8.244440236487197e-05, "loss": 0.0857, "step": 136250 }, { "epoch": 12.90475288771066, "grad_norm": 0.03696632757782936, "learning_rate": 8.243388247175409e-05, "loss": 0.0863, "step": 136300 }, { "epoch": 12.90948683961371, "grad_norm": 0.03852824121713638, "learning_rate": 8.242336257863622e-05, "loss": 0.0854, "step": 136350 }, { "epoch": 12.914220791516758, "grad_norm": 0.03410791605710983, "learning_rate": 8.241284268551833e-05, "loss": 0.0858, "step": 136400 }, { "epoch": 12.918954743419807, "grad_norm": 0.03408985584974289, "learning_rate": 8.240232279240044e-05, "loss": 0.0856, "step": 136450 }, { "epoch": 12.923688695322856, "grad_norm": 0.03727668523788452, "learning_rate": 8.239180289928255e-05, "loss": 0.0858, "step": 136500 }, { "epoch": 12.928422647225904, "grad_norm": 0.03441599756479263, "learning_rate": 8.238128300616467e-05, "loss": 0.0859, "step": 136550 }, { "epoch": 12.933156599128953, "grad_norm": 0.035460472106933594, "learning_rate": 8.237076311304678e-05, "loss": 0.0856, "step": 136600 }, { "epoch": 12.937890551032002, "grad_norm": 0.03526122123003006, "learning_rate": 8.236024321992889e-05, "loss": 0.0857, "step": 136650 }, { "epoch": 12.94262450293505, "grad_norm": 0.035064682364463806, "learning_rate": 8.2349723326811e-05, "loss": 0.0858, "step": 136700 }, { "epoch": 12.947358454838099, "grad_norm": 0.034730661660432816, "learning_rate": 8.233920343369311e-05, "loss": 0.0857, "step": 136750 }, { "epoch": 12.952092406741148, "grad_norm": 0.03546622395515442, "learning_rate": 8.232868354057523e-05, "loss": 0.0856, "step": 136800 }, { "epoch": 12.956826358644197, "grad_norm": 0.0340522900223732, "learning_rate": 8.231816364745734e-05, "loss": 0.0856, "step": 136850 }, { "epoch": 12.961560310547245, "grad_norm": 0.03364070877432823, "learning_rate": 8.230764375433946e-05, "loss": 0.0854, "step": 136900 }, { "epoch": 12.966294262450294, "grad_norm": 0.03660308197140694, "learning_rate": 8.229712386122157e-05, "loss": 0.0858, "step": 136950 }, { "epoch": 12.971028214353343, "grad_norm": 0.03535480797290802, "learning_rate": 8.22866039681037e-05, "loss": 0.0856, "step": 137000 }, { "epoch": 12.975762166256391, "grad_norm": 0.03590425103902817, "learning_rate": 8.227608407498581e-05, "loss": 0.0857, "step": 137050 }, { "epoch": 12.98049611815944, "grad_norm": 0.0355299673974514, "learning_rate": 8.226556418186792e-05, "loss": 0.0856, "step": 137100 }, { "epoch": 12.985230070062489, "grad_norm": 0.0343378484249115, "learning_rate": 8.225504428875003e-05, "loss": 0.0852, "step": 137150 }, { "epoch": 12.989964021965537, "grad_norm": 0.03621050342917442, "learning_rate": 8.224452439563215e-05, "loss": 0.0858, "step": 137200 }, { "epoch": 12.994697973868586, "grad_norm": 0.034187573939561844, "learning_rate": 8.223400450251426e-05, "loss": 0.086, "step": 137250 }, { "epoch": 12.999431925771635, "grad_norm": 0.034274134784936905, "learning_rate": 8.222348460939637e-05, "loss": 0.0854, "step": 137300 }, { "epoch": 13.004165877674684, "grad_norm": 0.0409562774002552, "learning_rate": 8.221296471627848e-05, "loss": 0.0842, "step": 137350 }, { "epoch": 13.008899829577732, "grad_norm": 0.038088273257017136, "learning_rate": 8.22024448231606e-05, "loss": 0.0845, "step": 137400 }, { "epoch": 13.013633781480781, "grad_norm": 0.035891707986593246, "learning_rate": 8.219192493004271e-05, "loss": 0.0843, "step": 137450 }, { "epoch": 13.01836773338383, "grad_norm": 0.03636613488197327, "learning_rate": 8.218140503692484e-05, "loss": 0.0845, "step": 137500 }, { "epoch": 13.023101685286877, "grad_norm": 0.03419411927461624, "learning_rate": 8.217088514380695e-05, "loss": 0.0842, "step": 137550 }, { "epoch": 13.027835637189925, "grad_norm": 0.03541356697678566, "learning_rate": 8.216036525068905e-05, "loss": 0.0846, "step": 137600 }, { "epoch": 13.032569589092974, "grad_norm": 0.03632848709821701, "learning_rate": 8.214984535757118e-05, "loss": 0.0847, "step": 137650 }, { "epoch": 13.037303540996023, "grad_norm": 0.03480827808380127, "learning_rate": 8.213932546445329e-05, "loss": 0.0849, "step": 137700 }, { "epoch": 13.042037492899071, "grad_norm": 0.035018812865018845, "learning_rate": 8.21288055713354e-05, "loss": 0.0842, "step": 137750 }, { "epoch": 13.04677144480212, "grad_norm": 0.035243816673755646, "learning_rate": 8.211828567821751e-05, "loss": 0.0848, "step": 137800 }, { "epoch": 13.051505396705169, "grad_norm": 0.03571037948131561, "learning_rate": 8.210776578509962e-05, "loss": 0.0846, "step": 137850 }, { "epoch": 13.056239348608218, "grad_norm": 0.034232281148433685, "learning_rate": 8.209724589198174e-05, "loss": 0.0846, "step": 137900 }, { "epoch": 13.060973300511266, "grad_norm": 0.03675125911831856, "learning_rate": 8.208672599886385e-05, "loss": 0.0845, "step": 137950 }, { "epoch": 13.065707252414315, "grad_norm": 0.03534501791000366, "learning_rate": 8.207620610574597e-05, "loss": 0.0845, "step": 138000 }, { "epoch": 13.070441204317364, "grad_norm": 0.03669875115156174, "learning_rate": 8.206568621262808e-05, "loss": 0.0847, "step": 138050 }, { "epoch": 13.075175156220412, "grad_norm": 0.0347854308784008, "learning_rate": 8.20551663195102e-05, "loss": 0.0847, "step": 138100 }, { "epoch": 13.079909108123461, "grad_norm": 0.03652108460664749, "learning_rate": 8.204464642639232e-05, "loss": 0.0843, "step": 138150 }, { "epoch": 13.08464306002651, "grad_norm": 0.03577161952853203, "learning_rate": 8.203412653327443e-05, "loss": 0.0848, "step": 138200 }, { "epoch": 13.089377011929558, "grad_norm": 0.039745476096868515, "learning_rate": 8.202360664015654e-05, "loss": 0.0843, "step": 138250 }, { "epoch": 13.094110963832607, "grad_norm": 0.03552057221531868, "learning_rate": 8.201308674703866e-05, "loss": 0.0846, "step": 138300 }, { "epoch": 13.098844915735656, "grad_norm": 0.035266973078250885, "learning_rate": 8.200256685392077e-05, "loss": 0.0846, "step": 138350 }, { "epoch": 13.103578867638705, "grad_norm": 0.03701513633131981, "learning_rate": 8.199204696080288e-05, "loss": 0.0844, "step": 138400 }, { "epoch": 13.108312819541753, "grad_norm": 0.03506072238087654, "learning_rate": 8.198152706768499e-05, "loss": 0.0847, "step": 138450 }, { "epoch": 13.113046771444802, "grad_norm": 0.035371918231248856, "learning_rate": 8.197100717456711e-05, "loss": 0.0842, "step": 138500 }, { "epoch": 13.11778072334785, "grad_norm": 0.03666748106479645, "learning_rate": 8.196048728144922e-05, "loss": 0.0846, "step": 138550 }, { "epoch": 13.1225146752509, "grad_norm": 0.0350261889398098, "learning_rate": 8.194996738833134e-05, "loss": 0.0845, "step": 138600 }, { "epoch": 13.127248627153948, "grad_norm": 0.03632541373372078, "learning_rate": 8.193944749521345e-05, "loss": 0.0847, "step": 138650 }, { "epoch": 13.131982579056997, "grad_norm": 0.03723704814910889, "learning_rate": 8.192892760209556e-05, "loss": 0.0838, "step": 138700 }, { "epoch": 13.136716530960046, "grad_norm": 0.03740032762289047, "learning_rate": 8.191840770897769e-05, "loss": 0.0845, "step": 138750 }, { "epoch": 13.141450482863094, "grad_norm": 0.036074448376894, "learning_rate": 8.19078878158598e-05, "loss": 0.0842, "step": 138800 }, { "epoch": 13.146184434766143, "grad_norm": 0.03566882014274597, "learning_rate": 8.18973679227419e-05, "loss": 0.0848, "step": 138850 }, { "epoch": 13.150918386669192, "grad_norm": 0.03614166006445885, "learning_rate": 8.188684802962402e-05, "loss": 0.0843, "step": 138900 }, { "epoch": 13.15565233857224, "grad_norm": 0.03675558418035507, "learning_rate": 8.187632813650614e-05, "loss": 0.0846, "step": 138950 }, { "epoch": 13.160386290475289, "grad_norm": 0.035580310970544815, "learning_rate": 8.186580824338825e-05, "loss": 0.0848, "step": 139000 }, { "epoch": 13.165120242378338, "grad_norm": 0.037723034620285034, "learning_rate": 8.185528835027036e-05, "loss": 0.0847, "step": 139050 }, { "epoch": 13.169854194281386, "grad_norm": 0.03458667919039726, "learning_rate": 8.184476845715248e-05, "loss": 0.0848, "step": 139100 }, { "epoch": 13.174588146184435, "grad_norm": 0.035975001752376556, "learning_rate": 8.183424856403459e-05, "loss": 0.085, "step": 139150 }, { "epoch": 13.179322098087484, "grad_norm": 0.03692106902599335, "learning_rate": 8.182372867091672e-05, "loss": 0.0852, "step": 139200 }, { "epoch": 13.184056049990533, "grad_norm": 0.03596574813127518, "learning_rate": 8.181320877779883e-05, "loss": 0.0847, "step": 139250 }, { "epoch": 13.188790001893581, "grad_norm": 0.03625296428799629, "learning_rate": 8.180268888468094e-05, "loss": 0.0846, "step": 139300 }, { "epoch": 13.19352395379663, "grad_norm": 0.03476569429039955, "learning_rate": 8.179216899156304e-05, "loss": 0.0843, "step": 139350 }, { "epoch": 13.198257905699679, "grad_norm": 0.03529886156320572, "learning_rate": 8.178164909844517e-05, "loss": 0.085, "step": 139400 }, { "epoch": 13.202991857602727, "grad_norm": 0.03670157492160797, "learning_rate": 8.177112920532728e-05, "loss": 0.0846, "step": 139450 }, { "epoch": 13.207725809505776, "grad_norm": 0.034991320222616196, "learning_rate": 8.176060931220939e-05, "loss": 0.0852, "step": 139500 }, { "epoch": 13.212459761408825, "grad_norm": 0.036371469497680664, "learning_rate": 8.17500894190915e-05, "loss": 0.0845, "step": 139550 }, { "epoch": 13.217193713311874, "grad_norm": 0.035580676048994064, "learning_rate": 8.173956952597362e-05, "loss": 0.0852, "step": 139600 }, { "epoch": 13.221927665214922, "grad_norm": 0.03984390199184418, "learning_rate": 8.172904963285573e-05, "loss": 0.085, "step": 139650 }, { "epoch": 13.226661617117971, "grad_norm": 0.03678685426712036, "learning_rate": 8.171852973973785e-05, "loss": 0.0845, "step": 139700 }, { "epoch": 13.231395569021018, "grad_norm": 0.0364038348197937, "learning_rate": 8.170800984661996e-05, "loss": 0.0847, "step": 139750 }, { "epoch": 13.236129520924067, "grad_norm": 0.03527041897177696, "learning_rate": 8.169748995350207e-05, "loss": 0.085, "step": 139800 }, { "epoch": 13.240863472827115, "grad_norm": 0.035744424909353256, "learning_rate": 8.16869700603842e-05, "loss": 0.0851, "step": 139850 }, { "epoch": 13.245597424730164, "grad_norm": 0.03504117205739021, "learning_rate": 8.16764501672663e-05, "loss": 0.0844, "step": 139900 }, { "epoch": 13.250331376633213, "grad_norm": 0.03764171898365021, "learning_rate": 8.166593027414842e-05, "loss": 0.085, "step": 139950 }, { "epoch": 13.255065328536261, "grad_norm": 0.034850701689720154, "learning_rate": 8.165541038103053e-05, "loss": 0.0848, "step": 140000 }, { "epoch": 13.255065328536261, "eval_avg_Novelty": 0.9006078319836379, "eval_avg_Uniqueness": 0.9750958642371533, "eval_avg_Validity": 0.9923000000000001, "eval_avg_Validity * Uniqueness": 0.9675400000000001, "eval_avg_shape_similarity": 0.66089053963986, "eval_avg_tanimoto_similarity": 0.1406271063478904, "eval_loss": 0.08356481790542603, "eval_max_shape_similarity": 0.7987575609484232, "eval_max_tanimoto_similarity": 0.31042717744890114, "eval_runtime": 653.965, "eval_samples_per_second": 1.529, "eval_steps_per_second": 0.191, "step": 140000 }, { "epoch": 13.25979928043931, "grad_norm": 0.035406388342380524, "learning_rate": 8.164489048791265e-05, "loss": 0.0846, "step": 140050 }, { "epoch": 13.264533232342359, "grad_norm": 0.036037787795066833, "learning_rate": 8.163437059479476e-05, "loss": 0.0847, "step": 140100 }, { "epoch": 13.269267184245408, "grad_norm": 0.037888918071985245, "learning_rate": 8.162385070167687e-05, "loss": 0.0849, "step": 140150 }, { "epoch": 13.274001136148456, "grad_norm": 0.03611917421221733, "learning_rate": 8.161333080855899e-05, "loss": 0.0846, "step": 140200 }, { "epoch": 13.278735088051505, "grad_norm": 0.03569472208619118, "learning_rate": 8.16028109154411e-05, "loss": 0.0848, "step": 140250 }, { "epoch": 13.283469039954554, "grad_norm": 0.0358961820602417, "learning_rate": 8.159229102232322e-05, "loss": 0.0845, "step": 140300 }, { "epoch": 13.288202991857602, "grad_norm": 0.03610816225409508, "learning_rate": 8.158177112920533e-05, "loss": 0.0846, "step": 140350 }, { "epoch": 13.292936943760651, "grad_norm": 0.034607816487550735, "learning_rate": 8.157125123608744e-05, "loss": 0.085, "step": 140400 }, { "epoch": 13.2976708956637, "grad_norm": 0.035868652164936066, "learning_rate": 8.156073134296955e-05, "loss": 0.0845, "step": 140450 }, { "epoch": 13.302404847566748, "grad_norm": 0.03559594228863716, "learning_rate": 8.155021144985168e-05, "loss": 0.0848, "step": 140500 }, { "epoch": 13.307138799469797, "grad_norm": 0.03391941264271736, "learning_rate": 8.153969155673379e-05, "loss": 0.0847, "step": 140550 }, { "epoch": 13.311872751372846, "grad_norm": 0.03576010838150978, "learning_rate": 8.15291716636159e-05, "loss": 0.0849, "step": 140600 }, { "epoch": 13.316606703275895, "grad_norm": 0.0338599756360054, "learning_rate": 8.1518651770498e-05, "loss": 0.0849, "step": 140650 }, { "epoch": 13.321340655178943, "grad_norm": 0.03607660159468651, "learning_rate": 8.150813187738013e-05, "loss": 0.0846, "step": 140700 }, { "epoch": 13.326074607081992, "grad_norm": 0.03686177358031273, "learning_rate": 8.149761198426224e-05, "loss": 0.0847, "step": 140750 }, { "epoch": 13.33080855898504, "grad_norm": 0.03610633686184883, "learning_rate": 8.148709209114436e-05, "loss": 0.0849, "step": 140800 }, { "epoch": 13.33554251088809, "grad_norm": 0.03577229380607605, "learning_rate": 8.147657219802647e-05, "loss": 0.0844, "step": 140850 }, { "epoch": 13.340276462791138, "grad_norm": 0.03556642681360245, "learning_rate": 8.14660523049086e-05, "loss": 0.0852, "step": 140900 }, { "epoch": 13.345010414694187, "grad_norm": 0.03425287455320358, "learning_rate": 8.14555324117907e-05, "loss": 0.0845, "step": 140950 }, { "epoch": 13.349744366597236, "grad_norm": 0.03634776175022125, "learning_rate": 8.144501251867282e-05, "loss": 0.0857, "step": 141000 }, { "epoch": 13.354478318500284, "grad_norm": 0.03405493497848511, "learning_rate": 8.143449262555493e-05, "loss": 0.0852, "step": 141050 }, { "epoch": 13.359212270403333, "grad_norm": 0.035260166972875595, "learning_rate": 8.142397273243703e-05, "loss": 0.0849, "step": 141100 }, { "epoch": 13.363946222306382, "grad_norm": 0.035251185297966, "learning_rate": 8.141345283931916e-05, "loss": 0.0849, "step": 141150 }, { "epoch": 13.36868017420943, "grad_norm": 0.03539445996284485, "learning_rate": 8.140293294620127e-05, "loss": 0.0841, "step": 141200 }, { "epoch": 13.373414126112479, "grad_norm": 0.03497980535030365, "learning_rate": 8.139241305308338e-05, "loss": 0.085, "step": 141250 }, { "epoch": 13.378148078015528, "grad_norm": 0.03729776293039322, "learning_rate": 8.13818931599655e-05, "loss": 0.0848, "step": 141300 }, { "epoch": 13.382882029918576, "grad_norm": 0.034515559673309326, "learning_rate": 8.137137326684761e-05, "loss": 0.0848, "step": 141350 }, { "epoch": 13.387615981821625, "grad_norm": 0.035554438829422, "learning_rate": 8.136085337372973e-05, "loss": 0.0849, "step": 141400 }, { "epoch": 13.392349933724674, "grad_norm": 0.036297835409641266, "learning_rate": 8.135033348061184e-05, "loss": 0.0853, "step": 141450 }, { "epoch": 13.397083885627723, "grad_norm": 0.0344441756606102, "learning_rate": 8.133981358749395e-05, "loss": 0.0852, "step": 141500 }, { "epoch": 13.401817837530771, "grad_norm": 0.036340661346912384, "learning_rate": 8.132929369437608e-05, "loss": 0.0847, "step": 141550 }, { "epoch": 13.40655178943382, "grad_norm": 0.035189930349588394, "learning_rate": 8.131877380125819e-05, "loss": 0.0849, "step": 141600 }, { "epoch": 13.411285741336869, "grad_norm": 0.03698963299393654, "learning_rate": 8.13082539081403e-05, "loss": 0.0848, "step": 141650 }, { "epoch": 13.416019693239917, "grad_norm": 0.034594759345054626, "learning_rate": 8.12977340150224e-05, "loss": 0.0851, "step": 141700 }, { "epoch": 13.420753645142966, "grad_norm": 0.03515394777059555, "learning_rate": 8.128721412190452e-05, "loss": 0.0853, "step": 141750 }, { "epoch": 13.425487597046015, "grad_norm": 0.03779641538858414, "learning_rate": 8.127669422878664e-05, "loss": 0.0847, "step": 141800 }, { "epoch": 13.430221548949064, "grad_norm": 0.03584164008498192, "learning_rate": 8.126617433566875e-05, "loss": 0.0844, "step": 141850 }, { "epoch": 13.434955500852112, "grad_norm": 0.03560009226202965, "learning_rate": 8.125565444255087e-05, "loss": 0.0846, "step": 141900 }, { "epoch": 13.439689452755161, "grad_norm": 0.03663716837763786, "learning_rate": 8.124513454943298e-05, "loss": 0.0849, "step": 141950 }, { "epoch": 13.444423404658208, "grad_norm": 0.03654150292277336, "learning_rate": 8.12346146563151e-05, "loss": 0.0846, "step": 142000 }, { "epoch": 13.449157356561257, "grad_norm": 0.037070132791996, "learning_rate": 8.122409476319721e-05, "loss": 0.0851, "step": 142050 }, { "epoch": 13.453891308464305, "grad_norm": 0.03566238656640053, "learning_rate": 8.121357487007932e-05, "loss": 0.0844, "step": 142100 }, { "epoch": 13.458625260367354, "grad_norm": 0.03533291816711426, "learning_rate": 8.120305497696143e-05, "loss": 0.0845, "step": 142150 }, { "epoch": 13.463359212270403, "grad_norm": 0.03592674061655998, "learning_rate": 8.119253508384356e-05, "loss": 0.0852, "step": 142200 }, { "epoch": 13.468093164173451, "grad_norm": 0.03514423966407776, "learning_rate": 8.118201519072567e-05, "loss": 0.0852, "step": 142250 }, { "epoch": 13.4728271160765, "grad_norm": 0.03545474633574486, "learning_rate": 8.117149529760778e-05, "loss": 0.0846, "step": 142300 }, { "epoch": 13.477561067979549, "grad_norm": 0.03582073003053665, "learning_rate": 8.116097540448989e-05, "loss": 0.0849, "step": 142350 }, { "epoch": 13.482295019882597, "grad_norm": 0.0352504625916481, "learning_rate": 8.1150455511372e-05, "loss": 0.0848, "step": 142400 }, { "epoch": 13.487028971785646, "grad_norm": 0.034925948828458786, "learning_rate": 8.113993561825412e-05, "loss": 0.0847, "step": 142450 }, { "epoch": 13.491762923688695, "grad_norm": 0.03493396192789078, "learning_rate": 8.112941572513624e-05, "loss": 0.085, "step": 142500 }, { "epoch": 13.496496875591744, "grad_norm": 0.03539912402629852, "learning_rate": 8.111889583201835e-05, "loss": 0.0845, "step": 142550 }, { "epoch": 13.501230827494792, "grad_norm": 0.03644416481256485, "learning_rate": 8.110837593890046e-05, "loss": 0.0851, "step": 142600 }, { "epoch": 13.505964779397841, "grad_norm": 0.03701602295041084, "learning_rate": 8.109785604578259e-05, "loss": 0.0847, "step": 142650 }, { "epoch": 13.51069873130089, "grad_norm": 0.03732764348387718, "learning_rate": 8.10873361526647e-05, "loss": 0.0847, "step": 142700 }, { "epoch": 13.515432683203938, "grad_norm": 0.03648203983902931, "learning_rate": 8.10768162595468e-05, "loss": 0.0852, "step": 142750 }, { "epoch": 13.520166635106987, "grad_norm": 0.03629748523235321, "learning_rate": 8.106629636642892e-05, "loss": 0.0849, "step": 142800 }, { "epoch": 13.524900587010036, "grad_norm": 0.03570665046572685, "learning_rate": 8.105577647331104e-05, "loss": 0.085, "step": 142850 }, { "epoch": 13.529634538913085, "grad_norm": 0.03582623228430748, "learning_rate": 8.104525658019315e-05, "loss": 0.0851, "step": 142900 }, { "epoch": 13.534368490816133, "grad_norm": 0.037327129393815994, "learning_rate": 8.103473668707526e-05, "loss": 0.0851, "step": 142950 }, { "epoch": 13.539102442719182, "grad_norm": 0.03398223966360092, "learning_rate": 8.102421679395738e-05, "loss": 0.0851, "step": 143000 }, { "epoch": 13.54383639462223, "grad_norm": 0.035050757229328156, "learning_rate": 8.101369690083949e-05, "loss": 0.0856, "step": 143050 }, { "epoch": 13.54857034652528, "grad_norm": 0.03636658191680908, "learning_rate": 8.100317700772161e-05, "loss": 0.0851, "step": 143100 }, { "epoch": 13.553304298428328, "grad_norm": 0.036652326583862305, "learning_rate": 8.099265711460372e-05, "loss": 0.0846, "step": 143150 }, { "epoch": 13.558038250331377, "grad_norm": 0.03506813198328018, "learning_rate": 8.098213722148583e-05, "loss": 0.0848, "step": 143200 }, { "epoch": 13.562772202234425, "grad_norm": 0.03526508808135986, "learning_rate": 8.097161732836794e-05, "loss": 0.0852, "step": 143250 }, { "epoch": 13.567506154137474, "grad_norm": 0.035805851221084595, "learning_rate": 8.096109743525007e-05, "loss": 0.0847, "step": 143300 }, { "epoch": 13.572240106040523, "grad_norm": 0.03648669272661209, "learning_rate": 8.095057754213218e-05, "loss": 0.085, "step": 143350 }, { "epoch": 13.576974057943572, "grad_norm": 0.036510348320007324, "learning_rate": 8.094005764901429e-05, "loss": 0.0854, "step": 143400 }, { "epoch": 13.58170800984662, "grad_norm": 0.035381756722927094, "learning_rate": 8.09295377558964e-05, "loss": 0.0851, "step": 143450 }, { "epoch": 13.586441961749669, "grad_norm": 0.035205941647291183, "learning_rate": 8.091901786277852e-05, "loss": 0.0853, "step": 143500 }, { "epoch": 13.591175913652718, "grad_norm": 0.0356038473546505, "learning_rate": 8.090849796966063e-05, "loss": 0.0848, "step": 143550 }, { "epoch": 13.595909865555766, "grad_norm": 0.03471062704920769, "learning_rate": 8.089797807654275e-05, "loss": 0.0846, "step": 143600 }, { "epoch": 13.600643817458815, "grad_norm": 0.03478938341140747, "learning_rate": 8.088745818342486e-05, "loss": 0.085, "step": 143650 }, { "epoch": 13.605377769361864, "grad_norm": 0.03843362629413605, "learning_rate": 8.087693829030697e-05, "loss": 0.085, "step": 143700 }, { "epoch": 13.610111721264913, "grad_norm": 0.03630225732922554, "learning_rate": 8.08664183971891e-05, "loss": 0.0849, "step": 143750 }, { "epoch": 13.614845673167961, "grad_norm": 0.0360984206199646, "learning_rate": 8.08558985040712e-05, "loss": 0.0847, "step": 143800 }, { "epoch": 13.61957962507101, "grad_norm": 0.03647152706980705, "learning_rate": 8.084537861095331e-05, "loss": 0.0851, "step": 143850 }, { "epoch": 13.624313576974059, "grad_norm": 0.03676804155111313, "learning_rate": 8.083485871783542e-05, "loss": 0.085, "step": 143900 }, { "epoch": 13.629047528877107, "grad_norm": 0.03515005111694336, "learning_rate": 8.082433882471755e-05, "loss": 0.0847, "step": 143950 }, { "epoch": 13.633781480780156, "grad_norm": 0.03587056323885918, "learning_rate": 8.081381893159966e-05, "loss": 0.0847, "step": 144000 }, { "epoch": 13.638515432683205, "grad_norm": 0.03648054227232933, "learning_rate": 8.080329903848177e-05, "loss": 0.085, "step": 144050 }, { "epoch": 13.643249384586252, "grad_norm": 0.03690222650766373, "learning_rate": 8.079277914536389e-05, "loss": 0.0852, "step": 144100 }, { "epoch": 13.6479833364893, "grad_norm": 0.03603625297546387, "learning_rate": 8.0782259252246e-05, "loss": 0.0851, "step": 144150 }, { "epoch": 13.652717288392349, "grad_norm": 0.03640555217862129, "learning_rate": 8.077173935912812e-05, "loss": 0.0854, "step": 144200 }, { "epoch": 13.657451240295398, "grad_norm": 0.03602306544780731, "learning_rate": 8.076121946601023e-05, "loss": 0.0848, "step": 144250 }, { "epoch": 13.662185192198447, "grad_norm": 0.035205595195293427, "learning_rate": 8.075069957289234e-05, "loss": 0.0851, "step": 144300 }, { "epoch": 13.666919144101495, "grad_norm": 0.0337873138487339, "learning_rate": 8.074017967977445e-05, "loss": 0.0848, "step": 144350 }, { "epoch": 13.671653096004544, "grad_norm": 0.035463377833366394, "learning_rate": 8.072965978665658e-05, "loss": 0.0847, "step": 144400 }, { "epoch": 13.676387047907593, "grad_norm": 0.03593210130929947, "learning_rate": 8.071913989353869e-05, "loss": 0.0847, "step": 144450 }, { "epoch": 13.681120999810641, "grad_norm": 0.03547706827521324, "learning_rate": 8.07086200004208e-05, "loss": 0.0849, "step": 144500 }, { "epoch": 13.68585495171369, "grad_norm": 0.03612462803721428, "learning_rate": 8.06981001073029e-05, "loss": 0.0851, "step": 144550 }, { "epoch": 13.690588903616739, "grad_norm": 0.03508935123682022, "learning_rate": 8.068758021418503e-05, "loss": 0.0845, "step": 144600 }, { "epoch": 13.695322855519787, "grad_norm": 0.03450539708137512, "learning_rate": 8.067706032106714e-05, "loss": 0.0855, "step": 144650 }, { "epoch": 13.700056807422836, "grad_norm": 0.03521757200360298, "learning_rate": 8.066654042794926e-05, "loss": 0.0852, "step": 144700 }, { "epoch": 13.704790759325885, "grad_norm": 0.03384248539805412, "learning_rate": 8.065602053483137e-05, "loss": 0.0845, "step": 144750 }, { "epoch": 13.709524711228934, "grad_norm": 0.035928960889577866, "learning_rate": 8.06455006417135e-05, "loss": 0.085, "step": 144800 }, { "epoch": 13.714258663131982, "grad_norm": 0.035857412964105606, "learning_rate": 8.06349807485956e-05, "loss": 0.085, "step": 144850 }, { "epoch": 13.718992615035031, "grad_norm": 0.033324919641017914, "learning_rate": 8.062446085547771e-05, "loss": 0.0846, "step": 144900 }, { "epoch": 13.72372656693808, "grad_norm": 0.035730522125959396, "learning_rate": 8.061394096235982e-05, "loss": 0.0849, "step": 144950 }, { "epoch": 13.728460518841128, "grad_norm": 0.03737248480319977, "learning_rate": 8.060342106924193e-05, "loss": 0.0848, "step": 145000 }, { "epoch": 13.728460518841128, "eval_avg_Novelty": 0.8927382161600128, "eval_avg_Uniqueness": 0.9736070330759501, "eval_avg_Validity": 0.9929600000000001, "eval_avg_Validity * Uniqueness": 0.96672, "eval_avg_shape_similarity": 0.6610060564222965, "eval_avg_tanimoto_similarity": 0.14222295957641348, "eval_loss": 0.08337228745222092, "eval_max_shape_similarity": 0.7981381065129118, "eval_max_tanimoto_similarity": 0.321467920052431, "eval_runtime": 632.3466, "eval_samples_per_second": 1.581, "eval_steps_per_second": 0.198, "step": 145000 }, { "epoch": 13.733194470744177, "grad_norm": 0.03539863973855972, "learning_rate": 8.059290117612406e-05, "loss": 0.0848, "step": 145050 }, { "epoch": 13.737928422647226, "grad_norm": 0.036591771990060806, "learning_rate": 8.058238128300617e-05, "loss": 0.0852, "step": 145100 }, { "epoch": 13.742662374550275, "grad_norm": 0.0351155661046505, "learning_rate": 8.057186138988828e-05, "loss": 0.0849, "step": 145150 }, { "epoch": 13.747396326453323, "grad_norm": 0.03450946509838104, "learning_rate": 8.056134149677039e-05, "loss": 0.0853, "step": 145200 }, { "epoch": 13.752130278356372, "grad_norm": 0.03694218397140503, "learning_rate": 8.055082160365251e-05, "loss": 0.0848, "step": 145250 }, { "epoch": 13.75686423025942, "grad_norm": 0.03354502096772194, "learning_rate": 8.054030171053463e-05, "loss": 0.0845, "step": 145300 }, { "epoch": 13.76159818216247, "grad_norm": 0.03398647531867027, "learning_rate": 8.052978181741674e-05, "loss": 0.0851, "step": 145350 }, { "epoch": 13.766332134065518, "grad_norm": 0.0348140187561512, "learning_rate": 8.051926192429885e-05, "loss": 0.0852, "step": 145400 }, { "epoch": 13.771066085968567, "grad_norm": 0.03530770540237427, "learning_rate": 8.050874203118098e-05, "loss": 0.0848, "step": 145450 }, { "epoch": 13.775800037871615, "grad_norm": 0.035762228071689606, "learning_rate": 8.049822213806309e-05, "loss": 0.0849, "step": 145500 }, { "epoch": 13.780533989774664, "grad_norm": 0.036360371857881546, "learning_rate": 8.04877022449452e-05, "loss": 0.0849, "step": 145550 }, { "epoch": 13.785267941677713, "grad_norm": 0.03626561164855957, "learning_rate": 8.04771823518273e-05, "loss": 0.0849, "step": 145600 }, { "epoch": 13.790001893580762, "grad_norm": 0.03862272948026657, "learning_rate": 8.046666245870941e-05, "loss": 0.0847, "step": 145650 }, { "epoch": 13.79473584548381, "grad_norm": 0.03454752266407013, "learning_rate": 8.045614256559154e-05, "loss": 0.0848, "step": 145700 }, { "epoch": 13.799469797386859, "grad_norm": 0.03464896231889725, "learning_rate": 8.044562267247365e-05, "loss": 0.0849, "step": 145750 }, { "epoch": 13.804203749289908, "grad_norm": 0.03855808079242706, "learning_rate": 8.043510277935577e-05, "loss": 0.0846, "step": 145800 }, { "epoch": 13.808937701192956, "grad_norm": 0.03504221513867378, "learning_rate": 8.042458288623788e-05, "loss": 0.0848, "step": 145850 }, { "epoch": 13.813671653096005, "grad_norm": 0.03405486419796944, "learning_rate": 8.041406299312e-05, "loss": 0.0852, "step": 145900 }, { "epoch": 13.818405604999054, "grad_norm": 0.035708796232938766, "learning_rate": 8.040354310000211e-05, "loss": 0.0848, "step": 145950 }, { "epoch": 13.823139556902102, "grad_norm": 0.03359968960285187, "learning_rate": 8.039302320688422e-05, "loss": 0.0847, "step": 146000 }, { "epoch": 13.827873508805151, "grad_norm": 0.03537511080503464, "learning_rate": 8.038250331376633e-05, "loss": 0.0851, "step": 146050 }, { "epoch": 13.8326074607082, "grad_norm": 0.03579153120517731, "learning_rate": 8.037198342064844e-05, "loss": 0.0852, "step": 146100 }, { "epoch": 13.837341412611249, "grad_norm": 0.03510870039463043, "learning_rate": 8.036146352753057e-05, "loss": 0.0848, "step": 146150 }, { "epoch": 13.842075364514297, "grad_norm": 0.035553641617298126, "learning_rate": 8.035094363441268e-05, "loss": 0.0847, "step": 146200 }, { "epoch": 13.846809316417346, "grad_norm": 0.03510188311338425, "learning_rate": 8.034042374129479e-05, "loss": 0.0849, "step": 146250 }, { "epoch": 13.851543268320395, "grad_norm": 0.037756290286779404, "learning_rate": 8.03299038481769e-05, "loss": 0.0848, "step": 146300 }, { "epoch": 13.856277220223443, "grad_norm": 0.03650154918432236, "learning_rate": 8.031938395505902e-05, "loss": 0.0849, "step": 146350 }, { "epoch": 13.86101117212649, "grad_norm": 0.03493558242917061, "learning_rate": 8.030886406194114e-05, "loss": 0.085, "step": 146400 }, { "epoch": 13.865745124029539, "grad_norm": 0.03564637899398804, "learning_rate": 8.029834416882325e-05, "loss": 0.0852, "step": 146450 }, { "epoch": 13.870479075932588, "grad_norm": 0.03666164353489876, "learning_rate": 8.028782427570536e-05, "loss": 0.0853, "step": 146500 }, { "epoch": 13.875213027835636, "grad_norm": 0.033920951187610626, "learning_rate": 8.027730438258748e-05, "loss": 0.085, "step": 146550 }, { "epoch": 13.879946979738685, "grad_norm": 0.03525758907198906, "learning_rate": 8.02667844894696e-05, "loss": 0.0849, "step": 146600 }, { "epoch": 13.884680931641734, "grad_norm": 0.03554680570960045, "learning_rate": 8.02562645963517e-05, "loss": 0.0851, "step": 146650 }, { "epoch": 13.889414883544783, "grad_norm": 0.037317804992198944, "learning_rate": 8.024574470323381e-05, "loss": 0.0853, "step": 146700 }, { "epoch": 13.894148835447831, "grad_norm": 0.0345238521695137, "learning_rate": 8.023522481011592e-05, "loss": 0.085, "step": 146750 }, { "epoch": 13.89888278735088, "grad_norm": 0.03550013154745102, "learning_rate": 8.022470491699805e-05, "loss": 0.085, "step": 146800 }, { "epoch": 13.903616739253929, "grad_norm": 0.034677691757678986, "learning_rate": 8.021418502388016e-05, "loss": 0.085, "step": 146850 }, { "epoch": 13.908350691156977, "grad_norm": 0.03726185858249664, "learning_rate": 8.020366513076227e-05, "loss": 0.0851, "step": 146900 }, { "epoch": 13.913084643060026, "grad_norm": 0.0344373881816864, "learning_rate": 8.019314523764439e-05, "loss": 0.0849, "step": 146950 }, { "epoch": 13.917818594963075, "grad_norm": 0.03558194637298584, "learning_rate": 8.018262534452651e-05, "loss": 0.0851, "step": 147000 }, { "epoch": 13.922552546866124, "grad_norm": 0.03464244678616524, "learning_rate": 8.017210545140862e-05, "loss": 0.0848, "step": 147050 }, { "epoch": 13.927286498769172, "grad_norm": 0.03678708150982857, "learning_rate": 8.016158555829073e-05, "loss": 0.0849, "step": 147100 }, { "epoch": 13.932020450672221, "grad_norm": 0.03507193550467491, "learning_rate": 8.015106566517284e-05, "loss": 0.0846, "step": 147150 }, { "epoch": 13.93675440257527, "grad_norm": 0.03463166579604149, "learning_rate": 8.014054577205497e-05, "loss": 0.0849, "step": 147200 }, { "epoch": 13.941488354478318, "grad_norm": 0.035849425941705704, "learning_rate": 8.013002587893708e-05, "loss": 0.0851, "step": 147250 }, { "epoch": 13.946222306381367, "grad_norm": 0.036911699920892715, "learning_rate": 8.011950598581919e-05, "loss": 0.0847, "step": 147300 }, { "epoch": 13.950956258284416, "grad_norm": 0.035934679210186005, "learning_rate": 8.01089860927013e-05, "loss": 0.085, "step": 147350 }, { "epoch": 13.955690210187464, "grad_norm": 0.03595609962940216, "learning_rate": 8.00984661995834e-05, "loss": 0.0851, "step": 147400 }, { "epoch": 13.960424162090513, "grad_norm": 0.03421351686120033, "learning_rate": 8.008794630646553e-05, "loss": 0.0851, "step": 147450 }, { "epoch": 13.965158113993562, "grad_norm": 0.03855040669441223, "learning_rate": 8.007742641334765e-05, "loss": 0.085, "step": 147500 }, { "epoch": 13.96989206589661, "grad_norm": 0.03605051338672638, "learning_rate": 8.006690652022976e-05, "loss": 0.0853, "step": 147550 }, { "epoch": 13.97462601779966, "grad_norm": 0.035774294286966324, "learning_rate": 8.005638662711187e-05, "loss": 0.0849, "step": 147600 }, { "epoch": 13.979359969702708, "grad_norm": 0.03675597161054611, "learning_rate": 8.0045866733994e-05, "loss": 0.085, "step": 147650 }, { "epoch": 13.984093921605757, "grad_norm": 0.03577936440706253, "learning_rate": 8.00353468408761e-05, "loss": 0.085, "step": 147700 }, { "epoch": 13.988827873508805, "grad_norm": 0.035479381680488586, "learning_rate": 8.002482694775821e-05, "loss": 0.0849, "step": 147750 }, { "epoch": 13.993561825411854, "grad_norm": 0.034859608858823776, "learning_rate": 8.001430705464032e-05, "loss": 0.0856, "step": 147800 }, { "epoch": 13.998295777314903, "grad_norm": 0.035758938640356064, "learning_rate": 8.000378716152245e-05, "loss": 0.0847, "step": 147850 }, { "epoch": 14.003029729217952, "grad_norm": 0.03650970384478569, "learning_rate": 7.999326726840456e-05, "loss": 0.0842, "step": 147900 }, { "epoch": 14.007763681121, "grad_norm": 0.03576177358627319, "learning_rate": 7.998274737528667e-05, "loss": 0.084, "step": 147950 }, { "epoch": 14.012497633024049, "grad_norm": 0.03671546280384064, "learning_rate": 7.997222748216878e-05, "loss": 0.0835, "step": 148000 }, { "epoch": 14.017231584927098, "grad_norm": 0.04216613247990608, "learning_rate": 7.99617075890509e-05, "loss": 0.0839, "step": 148050 }, { "epoch": 14.021965536830146, "grad_norm": 0.0372653603553772, "learning_rate": 7.995118769593302e-05, "loss": 0.084, "step": 148100 }, { "epoch": 14.026699488733195, "grad_norm": 0.03699520230293274, "learning_rate": 7.994066780281513e-05, "loss": 0.0835, "step": 148150 }, { "epoch": 14.031433440636244, "grad_norm": 0.036231350153684616, "learning_rate": 7.993014790969724e-05, "loss": 0.0838, "step": 148200 }, { "epoch": 14.036167392539292, "grad_norm": 0.03507917374372482, "learning_rate": 7.991962801657935e-05, "loss": 0.0834, "step": 148250 }, { "epoch": 14.040901344442341, "grad_norm": 0.03654222562909126, "learning_rate": 7.990910812346147e-05, "loss": 0.0839, "step": 148300 }, { "epoch": 14.04563529634539, "grad_norm": 0.03592824935913086, "learning_rate": 7.989858823034358e-05, "loss": 0.0837, "step": 148350 }, { "epoch": 14.050369248248439, "grad_norm": 0.03623132035136223, "learning_rate": 7.98880683372257e-05, "loss": 0.084, "step": 148400 }, { "epoch": 14.055103200151487, "grad_norm": 0.03692983090877533, "learning_rate": 7.98775484441078e-05, "loss": 0.084, "step": 148450 }, { "epoch": 14.059837152054536, "grad_norm": 0.036422550678253174, "learning_rate": 7.986702855098993e-05, "loss": 0.0838, "step": 148500 }, { "epoch": 14.064571103957583, "grad_norm": 0.036301471292972565, "learning_rate": 7.985650865787204e-05, "loss": 0.0846, "step": 148550 }, { "epoch": 14.069305055860632, "grad_norm": 0.03511837124824524, "learning_rate": 7.984598876475416e-05, "loss": 0.084, "step": 148600 }, { "epoch": 14.07403900776368, "grad_norm": 0.03643908351659775, "learning_rate": 7.983546887163627e-05, "loss": 0.0843, "step": 148650 }, { "epoch": 14.078772959666729, "grad_norm": 0.03524768725037575, "learning_rate": 7.982494897851838e-05, "loss": 0.0833, "step": 148700 }, { "epoch": 14.083506911569778, "grad_norm": 0.03527040779590607, "learning_rate": 7.98144290854005e-05, "loss": 0.0837, "step": 148750 }, { "epoch": 14.088240863472826, "grad_norm": 0.03438595309853554, "learning_rate": 7.980390919228261e-05, "loss": 0.084, "step": 148800 }, { "epoch": 14.092974815375875, "grad_norm": 0.03529994562268257, "learning_rate": 7.979338929916472e-05, "loss": 0.084, "step": 148850 }, { "epoch": 14.097708767278924, "grad_norm": 0.035367075353860855, "learning_rate": 7.978286940604683e-05, "loss": 0.0837, "step": 148900 }, { "epoch": 14.102442719181973, "grad_norm": 0.03919721394777298, "learning_rate": 7.977234951292896e-05, "loss": 0.0837, "step": 148950 }, { "epoch": 14.107176671085021, "grad_norm": 0.03519667312502861, "learning_rate": 7.976182961981107e-05, "loss": 0.084, "step": 149000 }, { "epoch": 14.11191062298807, "grad_norm": 0.03698894754052162, "learning_rate": 7.975130972669318e-05, "loss": 0.0841, "step": 149050 }, { "epoch": 14.116644574891119, "grad_norm": 0.03544720634818077, "learning_rate": 7.974078983357528e-05, "loss": 0.0841, "step": 149100 }, { "epoch": 14.121378526794167, "grad_norm": 0.03540768846869469, "learning_rate": 7.973026994045741e-05, "loss": 0.0839, "step": 149150 }, { "epoch": 14.126112478697216, "grad_norm": 0.035803258419036865, "learning_rate": 7.971975004733953e-05, "loss": 0.0837, "step": 149200 }, { "epoch": 14.130846430600265, "grad_norm": 0.03604627400636673, "learning_rate": 7.970923015422164e-05, "loss": 0.084, "step": 149250 }, { "epoch": 14.135580382503314, "grad_norm": 0.03617804870009422, "learning_rate": 7.969871026110375e-05, "loss": 0.084, "step": 149300 }, { "epoch": 14.140314334406362, "grad_norm": 0.03461157903075218, "learning_rate": 7.968819036798586e-05, "loss": 0.084, "step": 149350 }, { "epoch": 14.145048286309411, "grad_norm": 0.04036178067326546, "learning_rate": 7.967767047486798e-05, "loss": 0.0833, "step": 149400 }, { "epoch": 14.14978223821246, "grad_norm": 0.034463267773389816, "learning_rate": 7.96671505817501e-05, "loss": 0.0838, "step": 149450 }, { "epoch": 14.154516190115508, "grad_norm": 0.03507794812321663, "learning_rate": 7.96566306886322e-05, "loss": 0.0839, "step": 149500 }, { "epoch": 14.159250142018557, "grad_norm": 0.03627517819404602, "learning_rate": 7.964611079551431e-05, "loss": 0.0842, "step": 149550 }, { "epoch": 14.163984093921606, "grad_norm": 0.036553919315338135, "learning_rate": 7.963559090239644e-05, "loss": 0.0846, "step": 149600 }, { "epoch": 14.168718045824654, "grad_norm": 0.03516770154237747, "learning_rate": 7.962507100927855e-05, "loss": 0.0842, "step": 149650 }, { "epoch": 14.173451997727703, "grad_norm": 0.037440989166498184, "learning_rate": 7.961455111616066e-05, "loss": 0.0844, "step": 149700 }, { "epoch": 14.178185949630752, "grad_norm": 0.03569113463163376, "learning_rate": 7.960403122304278e-05, "loss": 0.0844, "step": 149750 }, { "epoch": 14.1829199015338, "grad_norm": 0.03708439692854881, "learning_rate": 7.95935113299249e-05, "loss": 0.0837, "step": 149800 }, { "epoch": 14.18765385343685, "grad_norm": 0.03568929433822632, "learning_rate": 7.958299143680701e-05, "loss": 0.0838, "step": 149850 }, { "epoch": 14.192387805339898, "grad_norm": 0.03402061015367508, "learning_rate": 7.957247154368912e-05, "loss": 0.0841, "step": 149900 }, { "epoch": 14.197121757242947, "grad_norm": 0.03552565351128578, "learning_rate": 7.956195165057123e-05, "loss": 0.0842, "step": 149950 }, { "epoch": 14.201855709145995, "grad_norm": 0.03614925965666771, "learning_rate": 7.955143175745334e-05, "loss": 0.084, "step": 150000 }, { "epoch": 14.201855709145995, "eval_avg_Novelty": 0.8972677943779414, "eval_avg_Uniqueness": 0.9751484080573333, "eval_avg_Validity": 0.9924400000000001, "eval_avg_Validity * Uniqueness": 0.96778, "eval_avg_shape_similarity": 0.6626923793222218, "eval_avg_tanimoto_similarity": 0.14236098353408036, "eval_loss": 0.08322905004024506, "eval_max_shape_similarity": 0.7998059757836805, "eval_max_tanimoto_similarity": 0.3124968955097265, "eval_runtime": 642.5372, "eval_samples_per_second": 1.556, "eval_steps_per_second": 0.195, "step": 150000 }, { "epoch": 14.206589661049044, "grad_norm": 0.03912791237235069, "learning_rate": 7.954091186433546e-05, "loss": 0.0844, "step": 150050 }, { "epoch": 14.211323612952093, "grad_norm": 0.035734761506319046, "learning_rate": 7.953039197121757e-05, "loss": 0.0844, "step": 150100 }, { "epoch": 14.216057564855141, "grad_norm": 0.03475992754101753, "learning_rate": 7.951987207809968e-05, "loss": 0.0844, "step": 150150 }, { "epoch": 14.22079151675819, "grad_norm": 0.037620097398757935, "learning_rate": 7.95093521849818e-05, "loss": 0.0843, "step": 150200 }, { "epoch": 14.225525468661239, "grad_norm": 0.03635210543870926, "learning_rate": 7.949883229186392e-05, "loss": 0.084, "step": 150250 }, { "epoch": 14.230259420564288, "grad_norm": 0.037761010229587555, "learning_rate": 7.948831239874604e-05, "loss": 0.0843, "step": 150300 }, { "epoch": 14.234993372467336, "grad_norm": 0.0355670228600502, "learning_rate": 7.947779250562815e-05, "loss": 0.0844, "step": 150350 }, { "epoch": 14.239727324370385, "grad_norm": 0.03484315425157547, "learning_rate": 7.946727261251026e-05, "loss": 0.0844, "step": 150400 }, { "epoch": 14.244461276273434, "grad_norm": 0.036571308970451355, "learning_rate": 7.945675271939238e-05, "loss": 0.0834, "step": 150450 }, { "epoch": 14.249195228176482, "grad_norm": 0.03555853292346001, "learning_rate": 7.94462328262745e-05, "loss": 0.0845, "step": 150500 }, { "epoch": 14.253929180079531, "grad_norm": 0.03448725864291191, "learning_rate": 7.94357129331566e-05, "loss": 0.0844, "step": 150550 }, { "epoch": 14.25866313198258, "grad_norm": 0.03656265512108803, "learning_rate": 7.942519304003871e-05, "loss": 0.0845, "step": 150600 }, { "epoch": 14.263397083885629, "grad_norm": 0.035292018204927444, "learning_rate": 7.941467314692082e-05, "loss": 0.0844, "step": 150650 }, { "epoch": 14.268131035788677, "grad_norm": 0.03674764931201935, "learning_rate": 7.940415325380295e-05, "loss": 0.0844, "step": 150700 }, { "epoch": 14.272864987691726, "grad_norm": 0.035165149718523026, "learning_rate": 7.939363336068506e-05, "loss": 0.0838, "step": 150750 }, { "epoch": 14.277598939594773, "grad_norm": 0.037110134959220886, "learning_rate": 7.938311346756717e-05, "loss": 0.084, "step": 150800 }, { "epoch": 14.282332891497822, "grad_norm": 0.035810794681310654, "learning_rate": 7.937259357444929e-05, "loss": 0.0841, "step": 150850 }, { "epoch": 14.28706684340087, "grad_norm": 0.035558201372623444, "learning_rate": 7.936207368133141e-05, "loss": 0.084, "step": 150900 }, { "epoch": 14.291800795303919, "grad_norm": 0.0367884524166584, "learning_rate": 7.935155378821352e-05, "loss": 0.0844, "step": 150950 }, { "epoch": 14.296534747206968, "grad_norm": 0.03663701191544533, "learning_rate": 7.934103389509563e-05, "loss": 0.084, "step": 151000 }, { "epoch": 14.301268699110016, "grad_norm": 0.03520973399281502, "learning_rate": 7.933051400197774e-05, "loss": 0.0844, "step": 151050 }, { "epoch": 14.306002651013065, "grad_norm": 0.03502202033996582, "learning_rate": 7.931999410885986e-05, "loss": 0.0839, "step": 151100 }, { "epoch": 14.310736602916114, "grad_norm": 0.037098273634910583, "learning_rate": 7.930947421574197e-05, "loss": 0.0841, "step": 151150 }, { "epoch": 14.315470554819163, "grad_norm": 0.03713878616690636, "learning_rate": 7.929895432262408e-05, "loss": 0.0839, "step": 151200 }, { "epoch": 14.320204506722211, "grad_norm": 0.03587326779961586, "learning_rate": 7.92884344295062e-05, "loss": 0.0844, "step": 151250 }, { "epoch": 14.32493845862526, "grad_norm": 0.036515336483716965, "learning_rate": 7.92779145363883e-05, "loss": 0.0844, "step": 151300 }, { "epoch": 14.329672410528309, "grad_norm": 0.03608006611466408, "learning_rate": 7.926739464327043e-05, "loss": 0.0843, "step": 151350 }, { "epoch": 14.334406362431357, "grad_norm": 0.03654089570045471, "learning_rate": 7.925687475015255e-05, "loss": 0.0841, "step": 151400 }, { "epoch": 14.339140314334406, "grad_norm": 0.03492949157953262, "learning_rate": 7.924635485703466e-05, "loss": 0.0847, "step": 151450 }, { "epoch": 14.343874266237455, "grad_norm": 0.0342794805765152, "learning_rate": 7.923583496391677e-05, "loss": 0.0839, "step": 151500 }, { "epoch": 14.348608218140503, "grad_norm": 0.03722674399614334, "learning_rate": 7.922531507079889e-05, "loss": 0.0841, "step": 151550 }, { "epoch": 14.353342170043552, "grad_norm": 0.03613481670618057, "learning_rate": 7.9214795177681e-05, "loss": 0.0843, "step": 151600 }, { "epoch": 14.3580761219466, "grad_norm": 0.036999206990003586, "learning_rate": 7.920427528456311e-05, "loss": 0.0848, "step": 151650 }, { "epoch": 14.36281007384965, "grad_norm": 0.03619633987545967, "learning_rate": 7.919375539144522e-05, "loss": 0.0841, "step": 151700 }, { "epoch": 14.367544025752698, "grad_norm": 0.03596897050738335, "learning_rate": 7.918323549832735e-05, "loss": 0.0842, "step": 151750 }, { "epoch": 14.372277977655747, "grad_norm": 0.03660452738404274, "learning_rate": 7.917271560520945e-05, "loss": 0.0838, "step": 151800 }, { "epoch": 14.377011929558796, "grad_norm": 0.03688402101397514, "learning_rate": 7.916219571209156e-05, "loss": 0.0843, "step": 151850 }, { "epoch": 14.381745881461844, "grad_norm": 0.03696968033909798, "learning_rate": 7.915167581897367e-05, "loss": 0.0844, "step": 151900 }, { "epoch": 14.386479833364893, "grad_norm": 0.036944471299648285, "learning_rate": 7.91411559258558e-05, "loss": 0.0841, "step": 151950 }, { "epoch": 14.391213785267942, "grad_norm": 0.03633534163236618, "learning_rate": 7.913063603273792e-05, "loss": 0.0843, "step": 152000 }, { "epoch": 14.39594773717099, "grad_norm": 0.03515702858567238, "learning_rate": 7.912011613962003e-05, "loss": 0.0842, "step": 152050 }, { "epoch": 14.40068168907404, "grad_norm": 0.03759298846125603, "learning_rate": 7.910959624650214e-05, "loss": 0.084, "step": 152100 }, { "epoch": 14.405415640977088, "grad_norm": 0.03520031273365021, "learning_rate": 7.909907635338425e-05, "loss": 0.0838, "step": 152150 }, { "epoch": 14.410149592880137, "grad_norm": 0.035953883081674576, "learning_rate": 7.908855646026637e-05, "loss": 0.0845, "step": 152200 }, { "epoch": 14.414883544783185, "grad_norm": 0.03644341230392456, "learning_rate": 7.907803656714848e-05, "loss": 0.0846, "step": 152250 }, { "epoch": 14.419617496686234, "grad_norm": 0.03537194803357124, "learning_rate": 7.906751667403059e-05, "loss": 0.0844, "step": 152300 }, { "epoch": 14.424351448589283, "grad_norm": 0.03570931404829025, "learning_rate": 7.90569967809127e-05, "loss": 0.0841, "step": 152350 }, { "epoch": 14.429085400492331, "grad_norm": 0.036160822957754135, "learning_rate": 7.904647688779483e-05, "loss": 0.084, "step": 152400 }, { "epoch": 14.43381935239538, "grad_norm": 0.035363346338272095, "learning_rate": 7.903595699467694e-05, "loss": 0.0842, "step": 152450 }, { "epoch": 14.438553304298429, "grad_norm": 0.036765217781066895, "learning_rate": 7.902543710155905e-05, "loss": 0.0839, "step": 152500 }, { "epoch": 14.443287256201478, "grad_norm": 0.035016100853681564, "learning_rate": 7.901491720844117e-05, "loss": 0.0845, "step": 152550 }, { "epoch": 14.448021208104526, "grad_norm": 0.036816295236349106, "learning_rate": 7.900439731532328e-05, "loss": 0.0845, "step": 152600 }, { "epoch": 14.452755160007575, "grad_norm": 0.03485390916466713, "learning_rate": 7.89938774222054e-05, "loss": 0.084, "step": 152650 }, { "epoch": 14.457489111910624, "grad_norm": 0.036342233419418335, "learning_rate": 7.898335752908751e-05, "loss": 0.0844, "step": 152700 }, { "epoch": 14.462223063813672, "grad_norm": 0.036036811769008636, "learning_rate": 7.897283763596962e-05, "loss": 0.0845, "step": 152750 }, { "epoch": 14.466957015716721, "grad_norm": 0.03719223290681839, "learning_rate": 7.896231774285173e-05, "loss": 0.0845, "step": 152800 }, { "epoch": 14.47169096761977, "grad_norm": 0.0376460961997509, "learning_rate": 7.895179784973385e-05, "loss": 0.0845, "step": 152850 }, { "epoch": 14.476424919522817, "grad_norm": 0.03402109816670418, "learning_rate": 7.894127795661596e-05, "loss": 0.0841, "step": 152900 }, { "epoch": 14.481158871425865, "grad_norm": 0.033963751047849655, "learning_rate": 7.893075806349807e-05, "loss": 0.0842, "step": 152950 }, { "epoch": 14.485892823328914, "grad_norm": 0.03529269993305206, "learning_rate": 7.892023817038018e-05, "loss": 0.0844, "step": 153000 }, { "epoch": 14.490626775231963, "grad_norm": 0.036861442029476166, "learning_rate": 7.890971827726231e-05, "loss": 0.0845, "step": 153050 }, { "epoch": 14.495360727135012, "grad_norm": 0.034560538828372955, "learning_rate": 7.889919838414443e-05, "loss": 0.0847, "step": 153100 }, { "epoch": 14.50009467903806, "grad_norm": 0.035731181502342224, "learning_rate": 7.888867849102654e-05, "loss": 0.0843, "step": 153150 }, { "epoch": 14.504828630941109, "grad_norm": 0.03636426478624344, "learning_rate": 7.887815859790865e-05, "loss": 0.0846, "step": 153200 }, { "epoch": 14.509562582844158, "grad_norm": 0.038026586174964905, "learning_rate": 7.886763870479076e-05, "loss": 0.0845, "step": 153250 }, { "epoch": 14.514296534747206, "grad_norm": 0.03473259136080742, "learning_rate": 7.885711881167288e-05, "loss": 0.084, "step": 153300 }, { "epoch": 14.519030486650255, "grad_norm": 0.03518680855631828, "learning_rate": 7.884659891855499e-05, "loss": 0.0842, "step": 153350 }, { "epoch": 14.523764438553304, "grad_norm": 0.03531008958816528, "learning_rate": 7.88360790254371e-05, "loss": 0.085, "step": 153400 }, { "epoch": 14.528498390456352, "grad_norm": 0.03530791029334068, "learning_rate": 7.882555913231921e-05, "loss": 0.0839, "step": 153450 }, { "epoch": 14.533232342359401, "grad_norm": 0.035534102469682693, "learning_rate": 7.881503923920134e-05, "loss": 0.0841, "step": 153500 }, { "epoch": 14.53796629426245, "grad_norm": 0.036505747586488724, "learning_rate": 7.880451934608345e-05, "loss": 0.0838, "step": 153550 }, { "epoch": 14.542700246165499, "grad_norm": 0.0358927883207798, "learning_rate": 7.879399945296555e-05, "loss": 0.0839, "step": 153600 }, { "epoch": 14.547434198068547, "grad_norm": 0.0364164374768734, "learning_rate": 7.878347955984768e-05, "loss": 0.0844, "step": 153650 }, { "epoch": 14.552168149971596, "grad_norm": 0.03638354316353798, "learning_rate": 7.87729596667298e-05, "loss": 0.0839, "step": 153700 }, { "epoch": 14.556902101874645, "grad_norm": 0.03448883444070816, "learning_rate": 7.876243977361191e-05, "loss": 0.0844, "step": 153750 }, { "epoch": 14.561636053777693, "grad_norm": 0.036717288196086884, "learning_rate": 7.875191988049402e-05, "loss": 0.0847, "step": 153800 }, { "epoch": 14.566370005680742, "grad_norm": 0.03500492498278618, "learning_rate": 7.874139998737613e-05, "loss": 0.0842, "step": 153850 }, { "epoch": 14.57110395758379, "grad_norm": 0.0364173948764801, "learning_rate": 7.873088009425824e-05, "loss": 0.0845, "step": 153900 }, { "epoch": 14.57583790948684, "grad_norm": 0.035410068929195404, "learning_rate": 7.872036020114036e-05, "loss": 0.0841, "step": 153950 }, { "epoch": 14.580571861389888, "grad_norm": 0.03516330197453499, "learning_rate": 7.870984030802247e-05, "loss": 0.0844, "step": 154000 }, { "epoch": 14.585305813292937, "grad_norm": 0.03511817008256912, "learning_rate": 7.869932041490458e-05, "loss": 0.0845, "step": 154050 }, { "epoch": 14.590039765195986, "grad_norm": 0.03727009892463684, "learning_rate": 7.868880052178669e-05, "loss": 0.0845, "step": 154100 }, { "epoch": 14.594773717099034, "grad_norm": 0.036473143845796585, "learning_rate": 7.867828062866882e-05, "loss": 0.0847, "step": 154150 }, { "epoch": 14.599507669002083, "grad_norm": 0.03655979037284851, "learning_rate": 7.866776073555094e-05, "loss": 0.0842, "step": 154200 }, { "epoch": 14.604241620905132, "grad_norm": 0.03600936755537987, "learning_rate": 7.865724084243305e-05, "loss": 0.0842, "step": 154250 }, { "epoch": 14.60897557280818, "grad_norm": 0.034554120153188705, "learning_rate": 7.864672094931516e-05, "loss": 0.0845, "step": 154300 }, { "epoch": 14.61370952471123, "grad_norm": 0.03676234930753708, "learning_rate": 7.863620105619727e-05, "loss": 0.0841, "step": 154350 }, { "epoch": 14.618443476614278, "grad_norm": 0.03663524240255356, "learning_rate": 7.862568116307939e-05, "loss": 0.0847, "step": 154400 }, { "epoch": 14.623177428517327, "grad_norm": 0.03679950162768364, "learning_rate": 7.86151612699615e-05, "loss": 0.084, "step": 154450 }, { "epoch": 14.627911380420375, "grad_norm": 0.03485608845949173, "learning_rate": 7.860464137684361e-05, "loss": 0.0844, "step": 154500 }, { "epoch": 14.632645332323424, "grad_norm": 0.03409004211425781, "learning_rate": 7.859412148372572e-05, "loss": 0.0846, "step": 154550 }, { "epoch": 14.637379284226473, "grad_norm": 0.03576403856277466, "learning_rate": 7.858360159060784e-05, "loss": 0.0844, "step": 154600 }, { "epoch": 14.642113236129521, "grad_norm": 0.0352916494011879, "learning_rate": 7.857308169748995e-05, "loss": 0.0844, "step": 154650 }, { "epoch": 14.64684718803257, "grad_norm": 0.035725053399801254, "learning_rate": 7.856256180437206e-05, "loss": 0.0843, "step": 154700 }, { "epoch": 14.651581139935619, "grad_norm": 0.03622547537088394, "learning_rate": 7.855204191125419e-05, "loss": 0.0844, "step": 154750 }, { "epoch": 14.656315091838668, "grad_norm": 0.035822782665491104, "learning_rate": 7.854152201813631e-05, "loss": 0.0846, "step": 154800 }, { "epoch": 14.661049043741716, "grad_norm": 0.036652691662311554, "learning_rate": 7.853100212501842e-05, "loss": 0.0842, "step": 154850 }, { "epoch": 14.665782995644765, "grad_norm": 0.03589463233947754, "learning_rate": 7.852048223190053e-05, "loss": 0.0844, "step": 154900 }, { "epoch": 14.670516947547814, "grad_norm": 0.04225369170308113, "learning_rate": 7.850996233878264e-05, "loss": 0.0842, "step": 154950 }, { "epoch": 14.675250899450862, "grad_norm": 0.0360538475215435, "learning_rate": 7.849944244566475e-05, "loss": 0.0846, "step": 155000 }, { "epoch": 14.675250899450862, "eval_avg_Novelty": 0.899323499778035, "eval_avg_Uniqueness": 0.9713807823129252, "eval_avg_Validity": 0.9931800000000001, "eval_avg_Validity * Uniqueness": 0.9646800000000001, "eval_avg_shape_similarity": 0.6612733545492571, "eval_avg_tanimoto_similarity": 0.14344131313102615, "eval_loss": 0.08288922160863876, "eval_max_shape_similarity": 0.7994040824917069, "eval_max_tanimoto_similarity": 0.3158074921126526, "eval_runtime": 651.7464, "eval_samples_per_second": 1.534, "eval_steps_per_second": 0.192, "step": 155000 }, { "epoch": 14.679984851353911, "grad_norm": 0.035148974508047104, "learning_rate": 7.848892255254687e-05, "loss": 0.0842, "step": 155050 }, { "epoch": 14.68471880325696, "grad_norm": 0.03627481684088707, "learning_rate": 7.847840265942898e-05, "loss": 0.0842, "step": 155100 }, { "epoch": 14.689452755160008, "grad_norm": 0.03773469850420952, "learning_rate": 7.846788276631109e-05, "loss": 0.0841, "step": 155150 }, { "epoch": 14.694186707063055, "grad_norm": 0.03773753345012665, "learning_rate": 7.84573628731932e-05, "loss": 0.0842, "step": 155200 }, { "epoch": 14.698920658966104, "grad_norm": 0.0338887944817543, "learning_rate": 7.844684298007533e-05, "loss": 0.0842, "step": 155250 }, { "epoch": 14.703654610869153, "grad_norm": 0.03545299917459488, "learning_rate": 7.843632308695744e-05, "loss": 0.0851, "step": 155300 }, { "epoch": 14.708388562772202, "grad_norm": 0.0367959700524807, "learning_rate": 7.842580319383956e-05, "loss": 0.0841, "step": 155350 }, { "epoch": 14.71312251467525, "grad_norm": 0.03407213091850281, "learning_rate": 7.841528330072167e-05, "loss": 0.0839, "step": 155400 }, { "epoch": 14.717856466578299, "grad_norm": 0.040951620787382126, "learning_rate": 7.840476340760379e-05, "loss": 0.0841, "step": 155450 }, { "epoch": 14.722590418481348, "grad_norm": 0.03530071675777435, "learning_rate": 7.83942435144859e-05, "loss": 0.0844, "step": 155500 }, { "epoch": 14.727324370384396, "grad_norm": 0.0383911170065403, "learning_rate": 7.838372362136801e-05, "loss": 0.0843, "step": 155550 }, { "epoch": 14.732058322287445, "grad_norm": 0.035055480897426605, "learning_rate": 7.837320372825012e-05, "loss": 0.0841, "step": 155600 }, { "epoch": 14.736792274190494, "grad_norm": 0.03821469470858574, "learning_rate": 7.836268383513223e-05, "loss": 0.0845, "step": 155650 }, { "epoch": 14.741526226093542, "grad_norm": 0.037337590008974075, "learning_rate": 7.835216394201435e-05, "loss": 0.0845, "step": 155700 }, { "epoch": 14.746260177996591, "grad_norm": 0.03441108018159866, "learning_rate": 7.834164404889646e-05, "loss": 0.0849, "step": 155750 }, { "epoch": 14.75099412989964, "grad_norm": 0.036452680826187134, "learning_rate": 7.833112415577857e-05, "loss": 0.0845, "step": 155800 }, { "epoch": 14.755728081802689, "grad_norm": 0.03531954064965248, "learning_rate": 7.83206042626607e-05, "loss": 0.0841, "step": 155850 }, { "epoch": 14.760462033705737, "grad_norm": 0.04102857783436775, "learning_rate": 7.831008436954282e-05, "loss": 0.0846, "step": 155900 }, { "epoch": 14.765195985608786, "grad_norm": 0.03533848747611046, "learning_rate": 7.829956447642493e-05, "loss": 0.0844, "step": 155950 }, { "epoch": 14.769929937511835, "grad_norm": 0.036273203790187836, "learning_rate": 7.828904458330704e-05, "loss": 0.0845, "step": 156000 }, { "epoch": 14.774663889414883, "grad_norm": 0.03543105721473694, "learning_rate": 7.827852469018915e-05, "loss": 0.0843, "step": 156050 }, { "epoch": 14.779397841317932, "grad_norm": 0.037229571491479874, "learning_rate": 7.826800479707127e-05, "loss": 0.0844, "step": 156100 }, { "epoch": 14.78413179322098, "grad_norm": 0.03661718964576721, "learning_rate": 7.825748490395338e-05, "loss": 0.0844, "step": 156150 }, { "epoch": 14.78886574512403, "grad_norm": 0.03411579132080078, "learning_rate": 7.824696501083549e-05, "loss": 0.0845, "step": 156200 }, { "epoch": 14.793599697027078, "grad_norm": 0.03624662011861801, "learning_rate": 7.82364451177176e-05, "loss": 0.0844, "step": 156250 }, { "epoch": 14.798333648930127, "grad_norm": 0.036368727684020996, "learning_rate": 7.822592522459971e-05, "loss": 0.0846, "step": 156300 }, { "epoch": 14.803067600833176, "grad_norm": 0.03779448941349983, "learning_rate": 7.821540533148183e-05, "loss": 0.0845, "step": 156350 }, { "epoch": 14.807801552736224, "grad_norm": 0.03463970124721527, "learning_rate": 7.820488543836394e-05, "loss": 0.0845, "step": 156400 }, { "epoch": 14.812535504639273, "grad_norm": 0.036015454679727554, "learning_rate": 7.819436554524607e-05, "loss": 0.0841, "step": 156450 }, { "epoch": 14.817269456542322, "grad_norm": 0.03508353605866432, "learning_rate": 7.818384565212818e-05, "loss": 0.0843, "step": 156500 }, { "epoch": 14.82200340844537, "grad_norm": 0.03625783696770668, "learning_rate": 7.81733257590103e-05, "loss": 0.0849, "step": 156550 }, { "epoch": 14.82673736034842, "grad_norm": 0.03358178213238716, "learning_rate": 7.816280586589241e-05, "loss": 0.0842, "step": 156600 }, { "epoch": 14.831471312251468, "grad_norm": 0.03735249489545822, "learning_rate": 7.815228597277452e-05, "loss": 0.0843, "step": 156650 }, { "epoch": 14.836205264154517, "grad_norm": 0.034369491040706635, "learning_rate": 7.814176607965663e-05, "loss": 0.0844, "step": 156700 }, { "epoch": 14.840939216057565, "grad_norm": 0.036353472620248795, "learning_rate": 7.813124618653875e-05, "loss": 0.0843, "step": 156750 }, { "epoch": 14.845673167960614, "grad_norm": 0.03519723564386368, "learning_rate": 7.812072629342086e-05, "loss": 0.085, "step": 156800 }, { "epoch": 14.850407119863663, "grad_norm": 0.035032372921705246, "learning_rate": 7.811020640030297e-05, "loss": 0.0845, "step": 156850 }, { "epoch": 14.855141071766711, "grad_norm": 0.03513798862695694, "learning_rate": 7.809968650718508e-05, "loss": 0.0846, "step": 156900 }, { "epoch": 14.85987502366976, "grad_norm": 0.03560914099216461, "learning_rate": 7.80891666140672e-05, "loss": 0.0844, "step": 156950 }, { "epoch": 14.864608975572809, "grad_norm": 0.03535853326320648, "learning_rate": 7.807864672094932e-05, "loss": 0.0846, "step": 157000 }, { "epoch": 14.869342927475858, "grad_norm": 0.03520140424370766, "learning_rate": 7.806812682783144e-05, "loss": 0.085, "step": 157050 }, { "epoch": 14.874076879378906, "grad_norm": 0.03622991964221001, "learning_rate": 7.805760693471355e-05, "loss": 0.0846, "step": 157100 }, { "epoch": 14.878810831281955, "grad_norm": 0.03503204882144928, "learning_rate": 7.804708704159566e-05, "loss": 0.0843, "step": 157150 }, { "epoch": 14.883544783185004, "grad_norm": 0.03580157086253166, "learning_rate": 7.803656714847778e-05, "loss": 0.0842, "step": 157200 }, { "epoch": 14.888278735088052, "grad_norm": 0.03495410829782486, "learning_rate": 7.802604725535989e-05, "loss": 0.0845, "step": 157250 }, { "epoch": 14.8930126869911, "grad_norm": 0.0350656695663929, "learning_rate": 7.8015527362242e-05, "loss": 0.0845, "step": 157300 }, { "epoch": 14.897746638894148, "grad_norm": 0.03605871647596359, "learning_rate": 7.800500746912411e-05, "loss": 0.0842, "step": 157350 }, { "epoch": 14.902480590797197, "grad_norm": 0.035502269864082336, "learning_rate": 7.799448757600623e-05, "loss": 0.0841, "step": 157400 }, { "epoch": 14.907214542700245, "grad_norm": 0.037487197667360306, "learning_rate": 7.798396768288834e-05, "loss": 0.0838, "step": 157450 }, { "epoch": 14.911948494603294, "grad_norm": 0.03994316607713699, "learning_rate": 7.797344778977045e-05, "loss": 0.0847, "step": 157500 }, { "epoch": 14.916682446506343, "grad_norm": 0.036637067794799805, "learning_rate": 7.796292789665258e-05, "loss": 0.0841, "step": 157550 }, { "epoch": 14.921416398409391, "grad_norm": 0.0357041172683239, "learning_rate": 7.795240800353469e-05, "loss": 0.0847, "step": 157600 }, { "epoch": 14.92615035031244, "grad_norm": 0.03507160395383835, "learning_rate": 7.794188811041681e-05, "loss": 0.0844, "step": 157650 }, { "epoch": 14.930884302215489, "grad_norm": 0.03658673167228699, "learning_rate": 7.793136821729892e-05, "loss": 0.0843, "step": 157700 }, { "epoch": 14.935618254118538, "grad_norm": 0.0341499038040638, "learning_rate": 7.792084832418103e-05, "loss": 0.084, "step": 157750 }, { "epoch": 14.940352206021586, "grad_norm": 0.03457893431186676, "learning_rate": 7.791032843106314e-05, "loss": 0.0842, "step": 157800 }, { "epoch": 14.945086157924635, "grad_norm": 0.0351535826921463, "learning_rate": 7.789980853794526e-05, "loss": 0.085, "step": 157850 }, { "epoch": 14.949820109827684, "grad_norm": 0.03459547087550163, "learning_rate": 7.788928864482737e-05, "loss": 0.0847, "step": 157900 }, { "epoch": 14.954554061730732, "grad_norm": 0.03594290465116501, "learning_rate": 7.787876875170948e-05, "loss": 0.0841, "step": 157950 }, { "epoch": 14.959288013633781, "grad_norm": 0.03306999057531357, "learning_rate": 7.786824885859159e-05, "loss": 0.0843, "step": 158000 }, { "epoch": 14.96402196553683, "grad_norm": 0.03509269282221794, "learning_rate": 7.785772896547371e-05, "loss": 0.084, "step": 158050 }, { "epoch": 14.968755917439879, "grad_norm": 0.03655174747109413, "learning_rate": 7.784720907235582e-05, "loss": 0.0843, "step": 158100 }, { "epoch": 14.973489869342927, "grad_norm": 0.03593716397881508, "learning_rate": 7.783668917923795e-05, "loss": 0.0843, "step": 158150 }, { "epoch": 14.978223821245976, "grad_norm": 0.03491248935461044, "learning_rate": 7.782616928612006e-05, "loss": 0.0844, "step": 158200 }, { "epoch": 14.982957773149025, "grad_norm": 0.03525304049253464, "learning_rate": 7.781564939300217e-05, "loss": 0.0839, "step": 158250 }, { "epoch": 14.987691725052073, "grad_norm": 0.034352973103523254, "learning_rate": 7.780512949988429e-05, "loss": 0.0844, "step": 158300 }, { "epoch": 14.992425676955122, "grad_norm": 0.03565393015742302, "learning_rate": 7.77946096067664e-05, "loss": 0.0846, "step": 158350 }, { "epoch": 14.99715962885817, "grad_norm": 0.034654222428798676, "learning_rate": 7.778408971364851e-05, "loss": 0.0845, "step": 158400 }, { "epoch": 15.00189358076122, "grad_norm": 0.03526300936937332, "learning_rate": 7.777356982053062e-05, "loss": 0.0838, "step": 158450 }, { "epoch": 15.006627532664268, "grad_norm": 0.034893929958343506, "learning_rate": 7.776304992741274e-05, "loss": 0.0832, "step": 158500 }, { "epoch": 15.011361484567317, "grad_norm": 0.035223376005887985, "learning_rate": 7.775253003429485e-05, "loss": 0.083, "step": 158550 }, { "epoch": 15.016095436470366, "grad_norm": 0.03819555789232254, "learning_rate": 7.774201014117696e-05, "loss": 0.0832, "step": 158600 }, { "epoch": 15.020829388373414, "grad_norm": 0.03471890091896057, "learning_rate": 7.773149024805909e-05, "loss": 0.0836, "step": 158650 }, { "epoch": 15.025563340276463, "grad_norm": 0.037029847502708435, "learning_rate": 7.772097035494121e-05, "loss": 0.0833, "step": 158700 }, { "epoch": 15.030297292179512, "grad_norm": 0.03631465509533882, "learning_rate": 7.771045046182332e-05, "loss": 0.0835, "step": 158750 }, { "epoch": 15.03503124408256, "grad_norm": 0.035917144268751144, "learning_rate": 7.769993056870543e-05, "loss": 0.0832, "step": 158800 }, { "epoch": 15.03976519598561, "grad_norm": 0.03677457943558693, "learning_rate": 7.768941067558754e-05, "loss": 0.0828, "step": 158850 }, { "epoch": 15.044499147888658, "grad_norm": 0.03613178804516792, "learning_rate": 7.767889078246965e-05, "loss": 0.0832, "step": 158900 }, { "epoch": 15.049233099791707, "grad_norm": 0.03663334995508194, "learning_rate": 7.766837088935177e-05, "loss": 0.0833, "step": 158950 }, { "epoch": 15.053967051694755, "grad_norm": 0.036338187754154205, "learning_rate": 7.765785099623388e-05, "loss": 0.0837, "step": 159000 }, { "epoch": 15.058701003597804, "grad_norm": 0.03533080220222473, "learning_rate": 7.764733110311599e-05, "loss": 0.0834, "step": 159050 }, { "epoch": 15.063434955500853, "grad_norm": 0.03732285276055336, "learning_rate": 7.76368112099981e-05, "loss": 0.0832, "step": 159100 }, { "epoch": 15.068168907403901, "grad_norm": 0.036501940339803696, "learning_rate": 7.762629131688022e-05, "loss": 0.0832, "step": 159150 }, { "epoch": 15.07290285930695, "grad_norm": 0.034409984946250916, "learning_rate": 7.761577142376233e-05, "loss": 0.0836, "step": 159200 }, { "epoch": 15.077636811209999, "grad_norm": 0.03574320673942566, "learning_rate": 7.760525153064446e-05, "loss": 0.0834, "step": 159250 }, { "epoch": 15.082370763113047, "grad_norm": 0.03554012253880501, "learning_rate": 7.759473163752657e-05, "loss": 0.0837, "step": 159300 }, { "epoch": 15.087104715016096, "grad_norm": 0.036517515778541565, "learning_rate": 7.758421174440869e-05, "loss": 0.083, "step": 159350 }, { "epoch": 15.091838666919145, "grad_norm": 0.03756190463900566, "learning_rate": 7.75736918512908e-05, "loss": 0.0833, "step": 159400 }, { "epoch": 15.096572618822194, "grad_norm": 0.036498233675956726, "learning_rate": 7.756317195817291e-05, "loss": 0.0837, "step": 159450 }, { "epoch": 15.101306570725242, "grad_norm": 0.03645855933427811, "learning_rate": 7.755265206505502e-05, "loss": 0.0831, "step": 159500 }, { "epoch": 15.10604052262829, "grad_norm": 0.03591185063123703, "learning_rate": 7.754213217193713e-05, "loss": 0.0836, "step": 159550 }, { "epoch": 15.110774474531338, "grad_norm": 0.035416316241025925, "learning_rate": 7.753161227881925e-05, "loss": 0.0837, "step": 159600 }, { "epoch": 15.115508426434387, "grad_norm": 0.03633258491754532, "learning_rate": 7.752109238570136e-05, "loss": 0.0833, "step": 159650 }, { "epoch": 15.120242378337435, "grad_norm": 0.0365905798971653, "learning_rate": 7.751057249258347e-05, "loss": 0.0833, "step": 159700 }, { "epoch": 15.124976330240484, "grad_norm": 0.03782707452774048, "learning_rate": 7.75000525994656e-05, "loss": 0.0836, "step": 159750 }, { "epoch": 15.129710282143533, "grad_norm": 0.037730153650045395, "learning_rate": 7.74895327063477e-05, "loss": 0.0833, "step": 159800 }, { "epoch": 15.134444234046581, "grad_norm": 0.035863008350133896, "learning_rate": 7.747901281322983e-05, "loss": 0.0833, "step": 159850 }, { "epoch": 15.13917818594963, "grad_norm": 0.03694761171936989, "learning_rate": 7.746849292011194e-05, "loss": 0.0833, "step": 159900 }, { "epoch": 15.143912137852679, "grad_norm": 0.03893297165632248, "learning_rate": 7.745797302699405e-05, "loss": 0.0835, "step": 159950 }, { "epoch": 15.148646089755728, "grad_norm": 0.036656610667705536, "learning_rate": 7.744745313387617e-05, "loss": 0.0839, "step": 160000 }, { "epoch": 15.148646089755728, "eval_avg_Novelty": 0.8965280091699952, "eval_avg_Uniqueness": 0.9710995642681988, "eval_avg_Validity": 0.9932000000000001, "eval_avg_Validity * Uniqueness": 0.9644400000000001, "eval_avg_shape_similarity": 0.6637847297317885, "eval_avg_tanimoto_similarity": 0.1436080552492908, "eval_loss": 0.08286888152360916, "eval_max_shape_similarity": 0.7981545865886769, "eval_max_tanimoto_similarity": 0.32022378539143903, "eval_runtime": 635.3501, "eval_samples_per_second": 1.574, "eval_steps_per_second": 0.197, "step": 160000 }, { "epoch": 15.153380041658776, "grad_norm": 0.037213753908872604, "learning_rate": 7.743693324075828e-05, "loss": 0.0839, "step": 160050 }, { "epoch": 15.158113993561825, "grad_norm": 0.034681953489780426, "learning_rate": 7.742641334764039e-05, "loss": 0.0836, "step": 160100 }, { "epoch": 15.162847945464874, "grad_norm": 0.03617406636476517, "learning_rate": 7.74158934545225e-05, "loss": 0.0835, "step": 160150 }, { "epoch": 15.167581897367922, "grad_norm": 0.034213364124298096, "learning_rate": 7.740537356140461e-05, "loss": 0.0836, "step": 160200 }, { "epoch": 15.172315849270971, "grad_norm": 0.0413234606385231, "learning_rate": 7.739485366828673e-05, "loss": 0.0839, "step": 160250 }, { "epoch": 15.17704980117402, "grad_norm": 0.03575453162193298, "learning_rate": 7.738433377516884e-05, "loss": 0.0835, "step": 160300 }, { "epoch": 15.181783753077069, "grad_norm": 0.03733446076512337, "learning_rate": 7.737381388205097e-05, "loss": 0.0837, "step": 160350 }, { "epoch": 15.186517704980117, "grad_norm": 0.03503258898854256, "learning_rate": 7.736329398893308e-05, "loss": 0.0838, "step": 160400 }, { "epoch": 15.191251656883166, "grad_norm": 0.03653055056929588, "learning_rate": 7.73527740958152e-05, "loss": 0.0836, "step": 160450 }, { "epoch": 15.195985608786215, "grad_norm": 0.036184415221214294, "learning_rate": 7.734225420269731e-05, "loss": 0.0836, "step": 160500 }, { "epoch": 15.200719560689263, "grad_norm": 0.035762056708335876, "learning_rate": 7.733173430957942e-05, "loss": 0.0835, "step": 160550 }, { "epoch": 15.205453512592312, "grad_norm": 0.03676948696374893, "learning_rate": 7.732121441646153e-05, "loss": 0.0838, "step": 160600 }, { "epoch": 15.21018746449536, "grad_norm": 0.037643760442733765, "learning_rate": 7.731069452334365e-05, "loss": 0.0836, "step": 160650 }, { "epoch": 15.21492141639841, "grad_norm": 0.03528770059347153, "learning_rate": 7.730017463022576e-05, "loss": 0.0834, "step": 160700 }, { "epoch": 15.219655368301458, "grad_norm": 0.03577225282788277, "learning_rate": 7.728965473710787e-05, "loss": 0.084, "step": 160750 }, { "epoch": 15.224389320204507, "grad_norm": 0.03824707120656967, "learning_rate": 7.727913484398998e-05, "loss": 0.0838, "step": 160800 }, { "epoch": 15.229123272107556, "grad_norm": 0.03681754320859909, "learning_rate": 7.72686149508721e-05, "loss": 0.0835, "step": 160850 }, { "epoch": 15.233857224010604, "grad_norm": 0.03690522164106369, "learning_rate": 7.725809505775421e-05, "loss": 0.0835, "step": 160900 }, { "epoch": 15.238591175913653, "grad_norm": 0.03724691644310951, "learning_rate": 7.724757516463634e-05, "loss": 0.0836, "step": 160950 }, { "epoch": 15.243325127816702, "grad_norm": 0.0375051349401474, "learning_rate": 7.723705527151845e-05, "loss": 0.0832, "step": 161000 }, { "epoch": 15.24805907971975, "grad_norm": 0.03636555001139641, "learning_rate": 7.722653537840056e-05, "loss": 0.0835, "step": 161050 }, { "epoch": 15.252793031622799, "grad_norm": 0.0367707721889019, "learning_rate": 7.721601548528268e-05, "loss": 0.0833, "step": 161100 }, { "epoch": 15.257526983525848, "grad_norm": 0.0385042168200016, "learning_rate": 7.720549559216479e-05, "loss": 0.0832, "step": 161150 }, { "epoch": 15.262260935428897, "grad_norm": 0.03611551225185394, "learning_rate": 7.71949756990469e-05, "loss": 0.0839, "step": 161200 }, { "epoch": 15.266994887331945, "grad_norm": 0.03552553802728653, "learning_rate": 7.718445580592901e-05, "loss": 0.0838, "step": 161250 }, { "epoch": 15.271728839234994, "grad_norm": 0.03722071275115013, "learning_rate": 7.717393591281113e-05, "loss": 0.0837, "step": 161300 }, { "epoch": 15.276462791138043, "grad_norm": 0.036724671721458435, "learning_rate": 7.716341601969324e-05, "loss": 0.0838, "step": 161350 }, { "epoch": 15.281196743041091, "grad_norm": 0.03690001368522644, "learning_rate": 7.715289612657535e-05, "loss": 0.0835, "step": 161400 }, { "epoch": 15.28593069494414, "grad_norm": 0.03666209802031517, "learning_rate": 7.714237623345748e-05, "loss": 0.0838, "step": 161450 }, { "epoch": 15.290664646847189, "grad_norm": 0.0382668599486351, "learning_rate": 7.713185634033959e-05, "loss": 0.0841, "step": 161500 }, { "epoch": 15.295398598750237, "grad_norm": 0.035078439861536026, "learning_rate": 7.712133644722171e-05, "loss": 0.0837, "step": 161550 }, { "epoch": 15.300132550653286, "grad_norm": 0.03650512546300888, "learning_rate": 7.711081655410382e-05, "loss": 0.0833, "step": 161600 }, { "epoch": 15.304866502556335, "grad_norm": 0.03659398481249809, "learning_rate": 7.710029666098593e-05, "loss": 0.0838, "step": 161650 }, { "epoch": 15.309600454459382, "grad_norm": 0.03395228087902069, "learning_rate": 7.708977676786804e-05, "loss": 0.0841, "step": 161700 }, { "epoch": 15.31433440636243, "grad_norm": 0.034119222313165665, "learning_rate": 7.707925687475016e-05, "loss": 0.0834, "step": 161750 }, { "epoch": 15.31906835826548, "grad_norm": 0.0353163480758667, "learning_rate": 7.706873698163227e-05, "loss": 0.0838, "step": 161800 }, { "epoch": 15.323802310168528, "grad_norm": 0.03520915284752846, "learning_rate": 7.705821708851438e-05, "loss": 0.0839, "step": 161850 }, { "epoch": 15.328536262071577, "grad_norm": 0.03722400963306427, "learning_rate": 7.704769719539649e-05, "loss": 0.0836, "step": 161900 }, { "epoch": 15.333270213974625, "grad_norm": 0.03618614003062248, "learning_rate": 7.703717730227861e-05, "loss": 0.0835, "step": 161950 }, { "epoch": 15.338004165877674, "grad_norm": 0.03752337023615837, "learning_rate": 7.702665740916072e-05, "loss": 0.0835, "step": 162000 }, { "epoch": 15.342738117780723, "grad_norm": 0.03641902282834053, "learning_rate": 7.701613751604285e-05, "loss": 0.0835, "step": 162050 }, { "epoch": 15.347472069683771, "grad_norm": 0.038063377141952515, "learning_rate": 7.700561762292496e-05, "loss": 0.0833, "step": 162100 }, { "epoch": 15.35220602158682, "grad_norm": 0.03495350480079651, "learning_rate": 7.699509772980707e-05, "loss": 0.0833, "step": 162150 }, { "epoch": 15.356939973489869, "grad_norm": 0.037202369421720505, "learning_rate": 7.698457783668919e-05, "loss": 0.0835, "step": 162200 }, { "epoch": 15.361673925392918, "grad_norm": 0.03674396127462387, "learning_rate": 7.69740579435713e-05, "loss": 0.0835, "step": 162250 }, { "epoch": 15.366407877295966, "grad_norm": 0.037209659814834595, "learning_rate": 7.696353805045341e-05, "loss": 0.0839, "step": 162300 }, { "epoch": 15.371141829199015, "grad_norm": 0.036507587879896164, "learning_rate": 7.695301815733552e-05, "loss": 0.0842, "step": 162350 }, { "epoch": 15.375875781102064, "grad_norm": 0.03635675460100174, "learning_rate": 7.694249826421764e-05, "loss": 0.0838, "step": 162400 }, { "epoch": 15.380609733005112, "grad_norm": 0.0358404703438282, "learning_rate": 7.693197837109975e-05, "loss": 0.0834, "step": 162450 }, { "epoch": 15.385343684908161, "grad_norm": 0.03739786148071289, "learning_rate": 7.692145847798186e-05, "loss": 0.0841, "step": 162500 }, { "epoch": 15.39007763681121, "grad_norm": 0.035335469990968704, "learning_rate": 7.691093858486398e-05, "loss": 0.0837, "step": 162550 }, { "epoch": 15.394811588714258, "grad_norm": 0.03627071902155876, "learning_rate": 7.69004186917461e-05, "loss": 0.0839, "step": 162600 }, { "epoch": 15.399545540617307, "grad_norm": 0.03648848459124565, "learning_rate": 7.688989879862822e-05, "loss": 0.084, "step": 162650 }, { "epoch": 15.404279492520356, "grad_norm": 0.03664732351899147, "learning_rate": 7.687937890551033e-05, "loss": 0.0836, "step": 162700 }, { "epoch": 15.409013444423405, "grad_norm": 0.037445735186338425, "learning_rate": 7.686885901239244e-05, "loss": 0.0838, "step": 162750 }, { "epoch": 15.413747396326453, "grad_norm": 0.03496483340859413, "learning_rate": 7.685833911927455e-05, "loss": 0.0839, "step": 162800 }, { "epoch": 15.418481348229502, "grad_norm": 0.03440438210964203, "learning_rate": 7.684781922615667e-05, "loss": 0.0835, "step": 162850 }, { "epoch": 15.42321530013255, "grad_norm": 0.035352617502212524, "learning_rate": 7.683729933303878e-05, "loss": 0.0834, "step": 162900 }, { "epoch": 15.4279492520356, "grad_norm": 0.037465650588274, "learning_rate": 7.682677943992089e-05, "loss": 0.084, "step": 162950 }, { "epoch": 15.432683203938648, "grad_norm": 0.03615040332078934, "learning_rate": 7.6816259546803e-05, "loss": 0.0836, "step": 163000 }, { "epoch": 15.437417155841697, "grad_norm": 0.03587985783815384, "learning_rate": 7.680573965368512e-05, "loss": 0.0839, "step": 163050 }, { "epoch": 15.442151107744746, "grad_norm": 0.03697524964809418, "learning_rate": 7.679521976056723e-05, "loss": 0.0835, "step": 163100 }, { "epoch": 15.446885059647794, "grad_norm": 0.03548802435398102, "learning_rate": 7.678469986744936e-05, "loss": 0.0839, "step": 163150 }, { "epoch": 15.451619011550843, "grad_norm": 0.035955771803855896, "learning_rate": 7.677417997433147e-05, "loss": 0.0834, "step": 163200 }, { "epoch": 15.456352963453892, "grad_norm": 0.03730661794543266, "learning_rate": 7.676366008121358e-05, "loss": 0.0839, "step": 163250 }, { "epoch": 15.46108691535694, "grad_norm": 0.03862450644373894, "learning_rate": 7.67531401880957e-05, "loss": 0.0839, "step": 163300 }, { "epoch": 15.465820867259989, "grad_norm": 0.037133071571588516, "learning_rate": 7.674262029497781e-05, "loss": 0.084, "step": 163350 }, { "epoch": 15.470554819163038, "grad_norm": 0.03514399752020836, "learning_rate": 7.673210040185992e-05, "loss": 0.0838, "step": 163400 }, { "epoch": 15.475288771066086, "grad_norm": 0.036059342324733734, "learning_rate": 7.672158050874203e-05, "loss": 0.0839, "step": 163450 }, { "epoch": 15.480022722969135, "grad_norm": 0.03555849567055702, "learning_rate": 7.671106061562415e-05, "loss": 0.0838, "step": 163500 }, { "epoch": 15.484756674872184, "grad_norm": 0.04263995215296745, "learning_rate": 7.670054072250626e-05, "loss": 0.0838, "step": 163550 }, { "epoch": 15.489490626775233, "grad_norm": 0.03657662123441696, "learning_rate": 7.669002082938837e-05, "loss": 0.0841, "step": 163600 }, { "epoch": 15.494224578678281, "grad_norm": 0.03624148666858673, "learning_rate": 7.66795009362705e-05, "loss": 0.0834, "step": 163650 }, { "epoch": 15.49895853058133, "grad_norm": 0.03649396449327469, "learning_rate": 7.66689810431526e-05, "loss": 0.084, "step": 163700 }, { "epoch": 15.503692482484379, "grad_norm": 0.037985704839229584, "learning_rate": 7.665846115003473e-05, "loss": 0.0837, "step": 163750 }, { "epoch": 15.508426434387427, "grad_norm": 0.033633437007665634, "learning_rate": 7.664794125691684e-05, "loss": 0.0839, "step": 163800 }, { "epoch": 15.513160386290476, "grad_norm": 0.034858204424381256, "learning_rate": 7.663742136379895e-05, "loss": 0.0834, "step": 163850 }, { "epoch": 15.517894338193525, "grad_norm": 0.0355190671980381, "learning_rate": 7.662690147068106e-05, "loss": 0.0837, "step": 163900 }, { "epoch": 15.522628290096574, "grad_norm": 0.03588853403925896, "learning_rate": 7.661638157756318e-05, "loss": 0.084, "step": 163950 }, { "epoch": 15.52736224199962, "grad_norm": 0.039127167314291, "learning_rate": 7.660586168444529e-05, "loss": 0.0837, "step": 164000 }, { "epoch": 15.53209619390267, "grad_norm": 0.034761905670166016, "learning_rate": 7.65953417913274e-05, "loss": 0.0836, "step": 164050 }, { "epoch": 15.536830145805718, "grad_norm": 0.03439519554376602, "learning_rate": 7.658482189820951e-05, "loss": 0.0841, "step": 164100 }, { "epoch": 15.541564097708767, "grad_norm": 0.035243548452854156, "learning_rate": 7.657430200509163e-05, "loss": 0.0838, "step": 164150 }, { "epoch": 15.546298049611815, "grad_norm": 0.036785900592803955, "learning_rate": 7.656378211197374e-05, "loss": 0.0842, "step": 164200 }, { "epoch": 15.551032001514864, "grad_norm": 0.03594052046537399, "learning_rate": 7.655326221885587e-05, "loss": 0.084, "step": 164250 }, { "epoch": 15.555765953417913, "grad_norm": 0.03672020882368088, "learning_rate": 7.654274232573797e-05, "loss": 0.0841, "step": 164300 }, { "epoch": 15.560499905320961, "grad_norm": 0.035987161099910736, "learning_rate": 7.65322224326201e-05, "loss": 0.0839, "step": 164350 }, { "epoch": 15.56523385722401, "grad_norm": 0.03539326414465904, "learning_rate": 7.652170253950221e-05, "loss": 0.0835, "step": 164400 }, { "epoch": 15.569967809127059, "grad_norm": 0.03698381409049034, "learning_rate": 7.651118264638432e-05, "loss": 0.0839, "step": 164450 }, { "epoch": 15.574701761030108, "grad_norm": 0.03653888404369354, "learning_rate": 7.650066275326643e-05, "loss": 0.0839, "step": 164500 }, { "epoch": 15.579435712933156, "grad_norm": 0.03596824035048485, "learning_rate": 7.649014286014854e-05, "loss": 0.0838, "step": 164550 }, { "epoch": 15.584169664836205, "grad_norm": 0.03437076881527901, "learning_rate": 7.647962296703066e-05, "loss": 0.0834, "step": 164600 }, { "epoch": 15.588903616739254, "grad_norm": 0.03522619977593422, "learning_rate": 7.646910307391277e-05, "loss": 0.0836, "step": 164650 }, { "epoch": 15.593637568642302, "grad_norm": 0.03504658490419388, "learning_rate": 7.645858318079488e-05, "loss": 0.0836, "step": 164700 }, { "epoch": 15.598371520545351, "grad_norm": 0.0362226627767086, "learning_rate": 7.644806328767699e-05, "loss": 0.0838, "step": 164750 }, { "epoch": 15.6031054724484, "grad_norm": 0.03649662062525749, "learning_rate": 7.643754339455911e-05, "loss": 0.0839, "step": 164800 }, { "epoch": 15.607839424351448, "grad_norm": 0.035890404134988785, "learning_rate": 7.642702350144124e-05, "loss": 0.084, "step": 164850 }, { "epoch": 15.612573376254497, "grad_norm": 0.036239463835954666, "learning_rate": 7.641650360832335e-05, "loss": 0.0838, "step": 164900 }, { "epoch": 15.617307328157546, "grad_norm": 0.03540973737835884, "learning_rate": 7.640598371520546e-05, "loss": 0.084, "step": 164950 }, { "epoch": 15.622041280060595, "grad_norm": 0.036188434809446335, "learning_rate": 7.639546382208758e-05, "loss": 0.0838, "step": 165000 }, { "epoch": 15.622041280060595, "eval_avg_Novelty": 0.8944034277931707, "eval_avg_Uniqueness": 0.9721713399713879, "eval_avg_Validity": 0.99334, "eval_avg_Validity * Uniqueness": 0.9657, "eval_avg_shape_similarity": 0.662732077047697, "eval_avg_tanimoto_similarity": 0.1433111189291687, "eval_loss": 0.08269746601581573, "eval_max_shape_similarity": 0.7999716003273989, "eval_max_tanimoto_similarity": 0.31840917602317365, "eval_runtime": 638.2513, "eval_samples_per_second": 1.567, "eval_steps_per_second": 0.196, "step": 165000 }, { "epoch": 15.626775231963643, "grad_norm": 0.034966468811035156, "learning_rate": 7.638494392896969e-05, "loss": 0.084, "step": 165050 }, { "epoch": 15.631509183866692, "grad_norm": 0.03821753337979317, "learning_rate": 7.63744240358518e-05, "loss": 0.0836, "step": 165100 }, { "epoch": 15.63624313576974, "grad_norm": 0.03336068615317345, "learning_rate": 7.636390414273391e-05, "loss": 0.0839, "step": 165150 }, { "epoch": 15.64097708767279, "grad_norm": 0.03685739263892174, "learning_rate": 7.635338424961602e-05, "loss": 0.0837, "step": 165200 }, { "epoch": 15.645711039575838, "grad_norm": 0.036088865250349045, "learning_rate": 7.634286435649814e-05, "loss": 0.0834, "step": 165250 }, { "epoch": 15.650444991478887, "grad_norm": 0.03741467371582985, "learning_rate": 7.633234446338025e-05, "loss": 0.0837, "step": 165300 }, { "epoch": 15.655178943381935, "grad_norm": 0.037177715450525284, "learning_rate": 7.632182457026237e-05, "loss": 0.0838, "step": 165350 }, { "epoch": 15.659912895284984, "grad_norm": 0.03688791021704674, "learning_rate": 7.631130467714448e-05, "loss": 0.0838, "step": 165400 }, { "epoch": 15.664646847188033, "grad_norm": 0.03536335378885269, "learning_rate": 7.630078478402661e-05, "loss": 0.0841, "step": 165450 }, { "epoch": 15.669380799091082, "grad_norm": 0.03483135625720024, "learning_rate": 7.629026489090872e-05, "loss": 0.0837, "step": 165500 }, { "epoch": 15.67411475099413, "grad_norm": 0.036449674516916275, "learning_rate": 7.627974499779083e-05, "loss": 0.0837, "step": 165550 }, { "epoch": 15.678848702897179, "grad_norm": 0.038177721202373505, "learning_rate": 7.626922510467294e-05, "loss": 0.084, "step": 165600 }, { "epoch": 15.683582654800228, "grad_norm": 0.03519380837678909, "learning_rate": 7.625870521155506e-05, "loss": 0.0838, "step": 165650 }, { "epoch": 15.688316606703276, "grad_norm": 0.03614531457424164, "learning_rate": 7.624818531843717e-05, "loss": 0.0839, "step": 165700 }, { "epoch": 15.693050558606325, "grad_norm": 0.03518868237733841, "learning_rate": 7.623766542531928e-05, "loss": 0.0842, "step": 165750 }, { "epoch": 15.697784510509374, "grad_norm": 0.0354403592646122, "learning_rate": 7.622714553220139e-05, "loss": 0.0833, "step": 165800 }, { "epoch": 15.702518462412423, "grad_norm": 0.035175248980522156, "learning_rate": 7.62166256390835e-05, "loss": 0.0837, "step": 165850 }, { "epoch": 15.707252414315471, "grad_norm": 0.03537328541278839, "learning_rate": 7.620610574596562e-05, "loss": 0.0839, "step": 165900 }, { "epoch": 15.71198636621852, "grad_norm": 0.03560551255941391, "learning_rate": 7.619558585284775e-05, "loss": 0.0837, "step": 165950 }, { "epoch": 15.716720318121569, "grad_norm": 0.03648495674133301, "learning_rate": 7.618506595972986e-05, "loss": 0.084, "step": 166000 }, { "epoch": 15.721454270024617, "grad_norm": 0.03652041777968407, "learning_rate": 7.617454606661196e-05, "loss": 0.084, "step": 166050 }, { "epoch": 15.726188221927664, "grad_norm": 0.036101147532463074, "learning_rate": 7.616402617349409e-05, "loss": 0.0839, "step": 166100 }, { "epoch": 15.730922173830713, "grad_norm": 0.035582780838012695, "learning_rate": 7.61535062803762e-05, "loss": 0.0838, "step": 166150 }, { "epoch": 15.735656125733762, "grad_norm": 0.03628075495362282, "learning_rate": 7.614298638725831e-05, "loss": 0.084, "step": 166200 }, { "epoch": 15.74039007763681, "grad_norm": 0.034740082919597626, "learning_rate": 7.613246649414042e-05, "loss": 0.0836, "step": 166250 }, { "epoch": 15.74512402953986, "grad_norm": 0.03782786428928375, "learning_rate": 7.612194660102254e-05, "loss": 0.0835, "step": 166300 }, { "epoch": 15.749857981442908, "grad_norm": 0.034950174391269684, "learning_rate": 7.611142670790465e-05, "loss": 0.0839, "step": 166350 }, { "epoch": 15.754591933345957, "grad_norm": 0.036792077124118805, "learning_rate": 7.610090681478676e-05, "loss": 0.0837, "step": 166400 }, { "epoch": 15.759325885249005, "grad_norm": 0.03494930639863014, "learning_rate": 7.609038692166888e-05, "loss": 0.0844, "step": 166450 }, { "epoch": 15.764059837152054, "grad_norm": 0.03614206239581108, "learning_rate": 7.6079867028551e-05, "loss": 0.0842, "step": 166500 }, { "epoch": 15.768793789055103, "grad_norm": 0.03592405840754509, "learning_rate": 7.606934713543312e-05, "loss": 0.0836, "step": 166550 }, { "epoch": 15.773527740958151, "grad_norm": 0.03618243709206581, "learning_rate": 7.605882724231523e-05, "loss": 0.0843, "step": 166600 }, { "epoch": 15.7782616928612, "grad_norm": 0.03593357279896736, "learning_rate": 7.604830734919734e-05, "loss": 0.084, "step": 166650 }, { "epoch": 15.782995644764249, "grad_norm": 0.03663960471749306, "learning_rate": 7.603778745607945e-05, "loss": 0.0842, "step": 166700 }, { "epoch": 15.787729596667297, "grad_norm": 0.036397695541381836, "learning_rate": 7.602726756296157e-05, "loss": 0.0834, "step": 166750 }, { "epoch": 15.792463548570346, "grad_norm": 0.036732736974954605, "learning_rate": 7.601674766984368e-05, "loss": 0.0841, "step": 166800 }, { "epoch": 15.797197500473395, "grad_norm": 0.035965852439403534, "learning_rate": 7.600622777672579e-05, "loss": 0.0839, "step": 166850 }, { "epoch": 15.801931452376444, "grad_norm": 0.03544725477695465, "learning_rate": 7.59957078836079e-05, "loss": 0.0833, "step": 166900 }, { "epoch": 15.806665404279492, "grad_norm": 0.035868313163518906, "learning_rate": 7.598518799049002e-05, "loss": 0.0838, "step": 166950 }, { "epoch": 15.811399356182541, "grad_norm": 0.03663422912359238, "learning_rate": 7.597466809737213e-05, "loss": 0.0836, "step": 167000 }, { "epoch": 15.81613330808559, "grad_norm": 0.035742178559303284, "learning_rate": 7.596414820425425e-05, "loss": 0.0839, "step": 167050 }, { "epoch": 15.820867259988638, "grad_norm": 0.035662826150655746, "learning_rate": 7.595362831113636e-05, "loss": 0.0839, "step": 167100 }, { "epoch": 15.825601211891687, "grad_norm": 0.03629143163561821, "learning_rate": 7.594310841801847e-05, "loss": 0.0835, "step": 167150 }, { "epoch": 15.830335163794736, "grad_norm": 0.03650213032960892, "learning_rate": 7.59325885249006e-05, "loss": 0.0835, "step": 167200 }, { "epoch": 15.835069115697785, "grad_norm": 0.036317307502031326, "learning_rate": 7.592206863178271e-05, "loss": 0.0835, "step": 167250 }, { "epoch": 15.839803067600833, "grad_norm": 0.03818680718541145, "learning_rate": 7.591154873866482e-05, "loss": 0.084, "step": 167300 }, { "epoch": 15.844537019503882, "grad_norm": 0.03624490275979042, "learning_rate": 7.590102884554693e-05, "loss": 0.0843, "step": 167350 }, { "epoch": 15.84927097140693, "grad_norm": 0.03610623627901077, "learning_rate": 7.589050895242905e-05, "loss": 0.0842, "step": 167400 }, { "epoch": 15.85400492330998, "grad_norm": 0.03669527545571327, "learning_rate": 7.587998905931116e-05, "loss": 0.0842, "step": 167450 }, { "epoch": 15.858738875213028, "grad_norm": 0.0352790541946888, "learning_rate": 7.586946916619327e-05, "loss": 0.0835, "step": 167500 }, { "epoch": 15.863472827116077, "grad_norm": 0.035788729786872864, "learning_rate": 7.585894927307538e-05, "loss": 0.0837, "step": 167550 }, { "epoch": 15.868206779019125, "grad_norm": 0.03465587645769119, "learning_rate": 7.58484293799575e-05, "loss": 0.0838, "step": 167600 }, { "epoch": 15.872940730922174, "grad_norm": 0.036578092724084854, "learning_rate": 7.583790948683963e-05, "loss": 0.0838, "step": 167650 }, { "epoch": 15.877674682825223, "grad_norm": 0.037324149161577225, "learning_rate": 7.582738959372174e-05, "loss": 0.0835, "step": 167700 }, { "epoch": 15.882408634728272, "grad_norm": 0.037168052047491074, "learning_rate": 7.581686970060385e-05, "loss": 0.0832, "step": 167750 }, { "epoch": 15.88714258663132, "grad_norm": 0.03471976891160011, "learning_rate": 7.580634980748596e-05, "loss": 0.0842, "step": 167800 }, { "epoch": 15.891876538534369, "grad_norm": 0.03575059026479721, "learning_rate": 7.579582991436808e-05, "loss": 0.084, "step": 167850 }, { "epoch": 15.896610490437418, "grad_norm": 0.03430963307619095, "learning_rate": 7.578531002125019e-05, "loss": 0.0837, "step": 167900 }, { "epoch": 15.901344442340466, "grad_norm": 0.035872455686330795, "learning_rate": 7.57747901281323e-05, "loss": 0.0841, "step": 167950 }, { "epoch": 15.906078394243515, "grad_norm": 0.03571917489171028, "learning_rate": 7.576427023501441e-05, "loss": 0.0842, "step": 168000 }, { "epoch": 15.910812346146564, "grad_norm": 0.03517867252230644, "learning_rate": 7.575375034189653e-05, "loss": 0.0842, "step": 168050 }, { "epoch": 15.915546298049613, "grad_norm": 0.03769442066550255, "learning_rate": 7.574323044877864e-05, "loss": 0.0838, "step": 168100 }, { "epoch": 15.920280249952661, "grad_norm": 0.03590415418148041, "learning_rate": 7.573271055566076e-05, "loss": 0.0835, "step": 168150 }, { "epoch": 15.92501420185571, "grad_norm": 0.036666225641965866, "learning_rate": 7.572219066254287e-05, "loss": 0.0839, "step": 168200 }, { "epoch": 15.929748153758759, "grad_norm": 0.03695984557271004, "learning_rate": 7.5711670769425e-05, "loss": 0.0837, "step": 168250 }, { "epoch": 15.934482105661807, "grad_norm": 0.03615681082010269, "learning_rate": 7.57011508763071e-05, "loss": 0.084, "step": 168300 }, { "epoch": 15.939216057564856, "grad_norm": 0.03593910485506058, "learning_rate": 7.569063098318922e-05, "loss": 0.0835, "step": 168350 }, { "epoch": 15.943950009467905, "grad_norm": 0.03573886305093765, "learning_rate": 7.568011109007133e-05, "loss": 0.0839, "step": 168400 }, { "epoch": 15.948683961370952, "grad_norm": 0.034109607338905334, "learning_rate": 7.566959119695344e-05, "loss": 0.0839, "step": 168450 }, { "epoch": 15.953417913274, "grad_norm": 0.03513621166348457, "learning_rate": 7.565907130383556e-05, "loss": 0.0838, "step": 168500 }, { "epoch": 15.958151865177049, "grad_norm": 0.03539805859327316, "learning_rate": 7.564855141071767e-05, "loss": 0.0841, "step": 168550 }, { "epoch": 15.962885817080098, "grad_norm": 0.03384622558951378, "learning_rate": 7.563803151759978e-05, "loss": 0.0839, "step": 168600 }, { "epoch": 15.967619768983146, "grad_norm": 0.03624408692121506, "learning_rate": 7.562751162448189e-05, "loss": 0.0837, "step": 168650 }, { "epoch": 15.972353720886195, "grad_norm": 0.03980260714888573, "learning_rate": 7.561699173136401e-05, "loss": 0.084, "step": 168700 }, { "epoch": 15.977087672789244, "grad_norm": 0.034913498908281326, "learning_rate": 7.560647183824614e-05, "loss": 0.0839, "step": 168750 }, { "epoch": 15.981821624692293, "grad_norm": 0.03605758026242256, "learning_rate": 7.559595194512824e-05, "loss": 0.0838, "step": 168800 }, { "epoch": 15.986555576595341, "grad_norm": 0.03618356212973595, "learning_rate": 7.558543205201035e-05, "loss": 0.0835, "step": 168850 }, { "epoch": 15.99128952849839, "grad_norm": 0.03455434739589691, "learning_rate": 7.557491215889248e-05, "loss": 0.0836, "step": 168900 }, { "epoch": 15.996023480401439, "grad_norm": 0.03681317716836929, "learning_rate": 7.556439226577459e-05, "loss": 0.0841, "step": 168950 }, { "epoch": 16.00075743230449, "grad_norm": 0.035386666655540466, "learning_rate": 7.55538723726567e-05, "loss": 0.083, "step": 169000 }, { "epoch": 16.005491384207538, "grad_norm": 0.034684162586927414, "learning_rate": 7.554335247953881e-05, "loss": 0.0828, "step": 169050 }, { "epoch": 16.010225336110587, "grad_norm": 0.036252401769161224, "learning_rate": 7.553283258642092e-05, "loss": 0.0826, "step": 169100 }, { "epoch": 16.014959288013635, "grad_norm": 0.03545212373137474, "learning_rate": 7.552231269330304e-05, "loss": 0.0828, "step": 169150 }, { "epoch": 16.019693239916684, "grad_norm": 0.03668452799320221, "learning_rate": 7.551179280018515e-05, "loss": 0.0823, "step": 169200 }, { "epoch": 16.024427191819733, "grad_norm": 0.03773729130625725, "learning_rate": 7.550127290706727e-05, "loss": 0.0827, "step": 169250 }, { "epoch": 16.02916114372278, "grad_norm": 0.036688681691884995, "learning_rate": 7.549075301394938e-05, "loss": 0.0821, "step": 169300 }, { "epoch": 16.03389509562583, "grad_norm": 0.034874916076660156, "learning_rate": 7.54802331208315e-05, "loss": 0.0827, "step": 169350 }, { "epoch": 16.03862904752888, "grad_norm": 0.03723408654332161, "learning_rate": 7.546971322771362e-05, "loss": 0.0831, "step": 169400 }, { "epoch": 16.043362999431924, "grad_norm": 0.037336431443691254, "learning_rate": 7.545919333459573e-05, "loss": 0.0832, "step": 169450 }, { "epoch": 16.048096951334973, "grad_norm": 0.037141066044569016, "learning_rate": 7.544867344147784e-05, "loss": 0.0825, "step": 169500 }, { "epoch": 16.05283090323802, "grad_norm": 0.03541252762079239, "learning_rate": 7.543815354835996e-05, "loss": 0.0826, "step": 169550 }, { "epoch": 16.05756485514107, "grad_norm": 0.035736531019210815, "learning_rate": 7.542763365524207e-05, "loss": 0.0828, "step": 169600 }, { "epoch": 16.06229880704412, "grad_norm": 0.0354105681180954, "learning_rate": 7.541711376212418e-05, "loss": 0.0826, "step": 169650 }, { "epoch": 16.067032758947168, "grad_norm": 0.03686976060271263, "learning_rate": 7.540659386900629e-05, "loss": 0.083, "step": 169700 }, { "epoch": 16.071766710850216, "grad_norm": 0.036773934960365295, "learning_rate": 7.53960739758884e-05, "loss": 0.0827, "step": 169750 }, { "epoch": 16.076500662753265, "grad_norm": 0.03608139976859093, "learning_rate": 7.538555408277052e-05, "loss": 0.0825, "step": 169800 }, { "epoch": 16.081234614656314, "grad_norm": 0.038072776049375534, "learning_rate": 7.537503418965264e-05, "loss": 0.0831, "step": 169850 }, { "epoch": 16.085968566559362, "grad_norm": 0.03539734706282616, "learning_rate": 7.536451429653475e-05, "loss": 0.0834, "step": 169900 }, { "epoch": 16.09070251846241, "grad_norm": 0.040838100016117096, "learning_rate": 7.535399440341686e-05, "loss": 0.083, "step": 169950 }, { "epoch": 16.09543647036546, "grad_norm": 0.036102231591939926, "learning_rate": 7.534347451029899e-05, "loss": 0.0831, "step": 170000 }, { "epoch": 16.09543647036546, "eval_avg_Novelty": 0.8949211712689396, "eval_avg_Uniqueness": 0.9664865834418874, "eval_avg_Validity": 0.9935800000000001, "eval_avg_Validity * Uniqueness": 0.9602200000000001, "eval_avg_shape_similarity": 0.6648582216306331, "eval_avg_tanimoto_similarity": 0.14555484037486716, "eval_loss": 0.08279787003993988, "eval_max_shape_similarity": 0.8030925211945534, "eval_max_tanimoto_similarity": 0.3248467206078404, "eval_runtime": 678.566, "eval_samples_per_second": 1.474, "eval_steps_per_second": 0.184, "step": 170000 }, { "epoch": 16.10017042226851, "grad_norm": 0.038068030029535294, "learning_rate": 7.53329546171811e-05, "loss": 0.0828, "step": 170050 }, { "epoch": 16.104904374171557, "grad_norm": 0.035912446677684784, "learning_rate": 7.53224347240632e-05, "loss": 0.083, "step": 170100 }, { "epoch": 16.109638326074606, "grad_norm": 0.03862468898296356, "learning_rate": 7.531191483094532e-05, "loss": 0.0832, "step": 170150 }, { "epoch": 16.114372277977655, "grad_norm": 0.03667968139052391, "learning_rate": 7.530139493782744e-05, "loss": 0.0828, "step": 170200 }, { "epoch": 16.119106229880703, "grad_norm": 0.03600668907165527, "learning_rate": 7.529087504470955e-05, "loss": 0.0831, "step": 170250 }, { "epoch": 16.123840181783752, "grad_norm": 0.03776952251791954, "learning_rate": 7.528035515159166e-05, "loss": 0.083, "step": 170300 }, { "epoch": 16.1285741336868, "grad_norm": 0.034857358783483505, "learning_rate": 7.526983525847377e-05, "loss": 0.0831, "step": 170350 }, { "epoch": 16.13330808558985, "grad_norm": 0.03916267305612564, "learning_rate": 7.525931536535589e-05, "loss": 0.0827, "step": 170400 }, { "epoch": 16.138042037492898, "grad_norm": 0.036421503871679306, "learning_rate": 7.524879547223802e-05, "loss": 0.0832, "step": 170450 }, { "epoch": 16.142775989395947, "grad_norm": 0.03560792654752731, "learning_rate": 7.523827557912013e-05, "loss": 0.0827, "step": 170500 }, { "epoch": 16.147509941298996, "grad_norm": 0.04081288352608681, "learning_rate": 7.522775568600223e-05, "loss": 0.0825, "step": 170550 }, { "epoch": 16.152243893202044, "grad_norm": 0.03458040952682495, "learning_rate": 7.521723579288434e-05, "loss": 0.083, "step": 170600 }, { "epoch": 16.156977845105093, "grad_norm": 0.036495450884103775, "learning_rate": 7.520671589976647e-05, "loss": 0.0832, "step": 170650 }, { "epoch": 16.16171179700814, "grad_norm": 0.03572814166545868, "learning_rate": 7.519619600664858e-05, "loss": 0.0828, "step": 170700 }, { "epoch": 16.16644574891119, "grad_norm": 0.036887384951114655, "learning_rate": 7.518567611353069e-05, "loss": 0.083, "step": 170750 }, { "epoch": 16.17117970081424, "grad_norm": 0.03857768326997757, "learning_rate": 7.51751562204128e-05, "loss": 0.0829, "step": 170800 }, { "epoch": 16.175913652717288, "grad_norm": 0.035908397287130356, "learning_rate": 7.516463632729491e-05, "loss": 0.0824, "step": 170850 }, { "epoch": 16.180647604620336, "grad_norm": 0.03922271728515625, "learning_rate": 7.515411643417703e-05, "loss": 0.0834, "step": 170900 }, { "epoch": 16.185381556523385, "grad_norm": 0.03964366018772125, "learning_rate": 7.514359654105915e-05, "loss": 0.0834, "step": 170950 }, { "epoch": 16.190115508426434, "grad_norm": 0.036964934319257736, "learning_rate": 7.513307664794126e-05, "loss": 0.0825, "step": 171000 }, { "epoch": 16.194849460329483, "grad_norm": 0.036855366080999374, "learning_rate": 7.512255675482337e-05, "loss": 0.0834, "step": 171050 }, { "epoch": 16.19958341223253, "grad_norm": 0.0360766164958477, "learning_rate": 7.51120368617055e-05, "loss": 0.0828, "step": 171100 }, { "epoch": 16.20431736413558, "grad_norm": 0.03629372641444206, "learning_rate": 7.51015169685876e-05, "loss": 0.0827, "step": 171150 }, { "epoch": 16.20905131603863, "grad_norm": 0.03716825693845749, "learning_rate": 7.509099707546972e-05, "loss": 0.0828, "step": 171200 }, { "epoch": 16.213785267941677, "grad_norm": 0.03583277761936188, "learning_rate": 7.508047718235183e-05, "loss": 0.0833, "step": 171250 }, { "epoch": 16.218519219844726, "grad_norm": 0.03737141937017441, "learning_rate": 7.506995728923395e-05, "loss": 0.0829, "step": 171300 }, { "epoch": 16.223253171747775, "grad_norm": 0.03576728329062462, "learning_rate": 7.505943739611606e-05, "loss": 0.0832, "step": 171350 }, { "epoch": 16.227987123650824, "grad_norm": 0.03614863008260727, "learning_rate": 7.504891750299817e-05, "loss": 0.0834, "step": 171400 }, { "epoch": 16.232721075553872, "grad_norm": 0.038142457604408264, "learning_rate": 7.503839760988028e-05, "loss": 0.0832, "step": 171450 }, { "epoch": 16.23745502745692, "grad_norm": 0.03739183396100998, "learning_rate": 7.50278777167624e-05, "loss": 0.0831, "step": 171500 }, { "epoch": 16.24218897935997, "grad_norm": 0.03658963739871979, "learning_rate": 7.501735782364452e-05, "loss": 0.0833, "step": 171550 }, { "epoch": 16.24692293126302, "grad_norm": 0.03663608431816101, "learning_rate": 7.500683793052663e-05, "loss": 0.0831, "step": 171600 }, { "epoch": 16.251656883166067, "grad_norm": 0.035075318068265915, "learning_rate": 7.499631803740874e-05, "loss": 0.0829, "step": 171650 }, { "epoch": 16.256390835069116, "grad_norm": 0.036685168743133545, "learning_rate": 7.498579814429085e-05, "loss": 0.0828, "step": 171700 }, { "epoch": 16.261124786972164, "grad_norm": 0.037981849163770676, "learning_rate": 7.497527825117298e-05, "loss": 0.0829, "step": 171750 }, { "epoch": 16.265858738875213, "grad_norm": 0.036677081137895584, "learning_rate": 7.496475835805509e-05, "loss": 0.0833, "step": 171800 }, { "epoch": 16.270592690778262, "grad_norm": 0.036272719502449036, "learning_rate": 7.49542384649372e-05, "loss": 0.0827, "step": 171850 }, { "epoch": 16.27532664268131, "grad_norm": 0.03687948361039162, "learning_rate": 7.49437185718193e-05, "loss": 0.0832, "step": 171900 }, { "epoch": 16.28006059458436, "grad_norm": 0.03603322058916092, "learning_rate": 7.493319867870143e-05, "loss": 0.083, "step": 171950 }, { "epoch": 16.284794546487408, "grad_norm": 0.03427843376994133, "learning_rate": 7.492267878558354e-05, "loss": 0.0832, "step": 172000 }, { "epoch": 16.289528498390457, "grad_norm": 0.03603800758719444, "learning_rate": 7.491215889246566e-05, "loss": 0.0829, "step": 172050 }, { "epoch": 16.294262450293505, "grad_norm": 0.03594442084431648, "learning_rate": 7.490163899934777e-05, "loss": 0.0835, "step": 172100 }, { "epoch": 16.298996402196554, "grad_norm": 0.036081913858652115, "learning_rate": 7.489111910622988e-05, "loss": 0.0833, "step": 172150 }, { "epoch": 16.303730354099603, "grad_norm": 0.0351908802986145, "learning_rate": 7.4880599213112e-05, "loss": 0.083, "step": 172200 }, { "epoch": 16.30846430600265, "grad_norm": 0.03688222914934158, "learning_rate": 7.487007931999412e-05, "loss": 0.0832, "step": 172250 }, { "epoch": 16.3131982579057, "grad_norm": 0.03522507846355438, "learning_rate": 7.485955942687622e-05, "loss": 0.0829, "step": 172300 }, { "epoch": 16.31793220980875, "grad_norm": 0.03602619841694832, "learning_rate": 7.484903953375833e-05, "loss": 0.0837, "step": 172350 }, { "epoch": 16.322666161711798, "grad_norm": 0.037712208926677704, "learning_rate": 7.483851964064046e-05, "loss": 0.0832, "step": 172400 }, { "epoch": 16.327400113614846, "grad_norm": 0.0356450118124485, "learning_rate": 7.482799974752257e-05, "loss": 0.083, "step": 172450 }, { "epoch": 16.332134065517895, "grad_norm": 0.03605283424258232, "learning_rate": 7.481747985440468e-05, "loss": 0.083, "step": 172500 }, { "epoch": 16.336868017420944, "grad_norm": 0.03657786548137665, "learning_rate": 7.480695996128679e-05, "loss": 0.0835, "step": 172550 }, { "epoch": 16.341601969323992, "grad_norm": 0.035490937530994415, "learning_rate": 7.479644006816891e-05, "loss": 0.0827, "step": 172600 }, { "epoch": 16.34633592122704, "grad_norm": 0.03593362122774124, "learning_rate": 7.478592017505103e-05, "loss": 0.0828, "step": 172650 }, { "epoch": 16.35106987313009, "grad_norm": 0.03579461947083473, "learning_rate": 7.477540028193314e-05, "loss": 0.0834, "step": 172700 }, { "epoch": 16.35580382503314, "grad_norm": 0.03635767474770546, "learning_rate": 7.476488038881525e-05, "loss": 0.0836, "step": 172750 }, { "epoch": 16.360537776936187, "grad_norm": 0.037522125989198685, "learning_rate": 7.475436049569736e-05, "loss": 0.0823, "step": 172800 }, { "epoch": 16.365271728839236, "grad_norm": 0.036383792757987976, "learning_rate": 7.474384060257949e-05, "loss": 0.0835, "step": 172850 }, { "epoch": 16.370005680742285, "grad_norm": 0.03649871423840523, "learning_rate": 7.47333207094616e-05, "loss": 0.0833, "step": 172900 }, { "epoch": 16.374739632645333, "grad_norm": 0.036447688937187195, "learning_rate": 7.47228008163437e-05, "loss": 0.0834, "step": 172950 }, { "epoch": 16.379473584548382, "grad_norm": 0.03684474900364876, "learning_rate": 7.471228092322582e-05, "loss": 0.0831, "step": 173000 }, { "epoch": 16.38420753645143, "grad_norm": 0.03718449920415878, "learning_rate": 7.470176103010794e-05, "loss": 0.0831, "step": 173050 }, { "epoch": 16.38894148835448, "grad_norm": 0.03665734827518463, "learning_rate": 7.469124113699005e-05, "loss": 0.0832, "step": 173100 }, { "epoch": 16.393675440257528, "grad_norm": 0.03680409863591194, "learning_rate": 7.468072124387216e-05, "loss": 0.0833, "step": 173150 }, { "epoch": 16.398409392160577, "grad_norm": 0.03713691607117653, "learning_rate": 7.467020135075428e-05, "loss": 0.0829, "step": 173200 }, { "epoch": 16.403143344063626, "grad_norm": 0.03750322759151459, "learning_rate": 7.46596814576364e-05, "loss": 0.083, "step": 173250 }, { "epoch": 16.407877295966674, "grad_norm": 0.03659018874168396, "learning_rate": 7.464916156451851e-05, "loss": 0.083, "step": 173300 }, { "epoch": 16.412611247869723, "grad_norm": 0.037604957818984985, "learning_rate": 7.463864167140062e-05, "loss": 0.083, "step": 173350 }, { "epoch": 16.41734519977277, "grad_norm": 0.03498382866382599, "learning_rate": 7.462812177828273e-05, "loss": 0.0831, "step": 173400 }, { "epoch": 16.42207915167582, "grad_norm": 0.03885190188884735, "learning_rate": 7.461760188516484e-05, "loss": 0.0835, "step": 173450 }, { "epoch": 16.42681310357887, "grad_norm": 0.03528232499957085, "learning_rate": 7.460708199204697e-05, "loss": 0.0833, "step": 173500 }, { "epoch": 16.431547055481918, "grad_norm": 0.03970972076058388, "learning_rate": 7.459656209892908e-05, "loss": 0.0836, "step": 173550 }, { "epoch": 16.436281007384967, "grad_norm": 0.037028126418590546, "learning_rate": 7.458604220581119e-05, "loss": 0.0836, "step": 173600 }, { "epoch": 16.441014959288015, "grad_norm": 0.03750760480761528, "learning_rate": 7.45755223126933e-05, "loss": 0.083, "step": 173650 }, { "epoch": 16.445748911191064, "grad_norm": 0.03676016628742218, "learning_rate": 7.456500241957542e-05, "loss": 0.0831, "step": 173700 }, { "epoch": 16.450482863094113, "grad_norm": 0.03568296134471893, "learning_rate": 7.455448252645754e-05, "loss": 0.0832, "step": 173750 }, { "epoch": 16.455216814997158, "grad_norm": 0.03600909560918808, "learning_rate": 7.454396263333965e-05, "loss": 0.0835, "step": 173800 }, { "epoch": 16.459950766900207, "grad_norm": 0.03734629228711128, "learning_rate": 7.453344274022176e-05, "loss": 0.0838, "step": 173850 }, { "epoch": 16.464684718803255, "grad_norm": 0.037038907408714294, "learning_rate": 7.452292284710389e-05, "loss": 0.0837, "step": 173900 }, { "epoch": 16.469418670706304, "grad_norm": 0.03771916776895523, "learning_rate": 7.4512402953986e-05, "loss": 0.0833, "step": 173950 }, { "epoch": 16.474152622609353, "grad_norm": 0.03553050383925438, "learning_rate": 7.45018830608681e-05, "loss": 0.0834, "step": 174000 }, { "epoch": 16.4788865745124, "grad_norm": 0.035797182470560074, "learning_rate": 7.449136316775021e-05, "loss": 0.0833, "step": 174050 }, { "epoch": 16.48362052641545, "grad_norm": 0.03708386421203613, "learning_rate": 7.448084327463232e-05, "loss": 0.0836, "step": 174100 }, { "epoch": 16.4883544783185, "grad_norm": 0.034709371626377106, "learning_rate": 7.447032338151445e-05, "loss": 0.0831, "step": 174150 }, { "epoch": 16.493088430221547, "grad_norm": 0.03791969269514084, "learning_rate": 7.445980348839656e-05, "loss": 0.083, "step": 174200 }, { "epoch": 16.497822382124596, "grad_norm": 0.03523193672299385, "learning_rate": 7.444928359527867e-05, "loss": 0.083, "step": 174250 }, { "epoch": 16.502556334027645, "grad_norm": 0.03628932684659958, "learning_rate": 7.443876370216079e-05, "loss": 0.0835, "step": 174300 }, { "epoch": 16.507290285930694, "grad_norm": 0.037265561521053314, "learning_rate": 7.442824380904291e-05, "loss": 0.0834, "step": 174350 }, { "epoch": 16.512024237833742, "grad_norm": 0.034387316554784775, "learning_rate": 7.441772391592502e-05, "loss": 0.083, "step": 174400 }, { "epoch": 16.51675818973679, "grad_norm": 0.03580162301659584, "learning_rate": 7.440720402280713e-05, "loss": 0.083, "step": 174450 }, { "epoch": 16.52149214163984, "grad_norm": 0.03562537953257561, "learning_rate": 7.439668412968924e-05, "loss": 0.0834, "step": 174500 }, { "epoch": 16.52622609354289, "grad_norm": 0.036775752902030945, "learning_rate": 7.438616423657137e-05, "loss": 0.0823, "step": 174550 }, { "epoch": 16.530960045445937, "grad_norm": 0.03643452748656273, "learning_rate": 7.437564434345348e-05, "loss": 0.0834, "step": 174600 }, { "epoch": 16.535693997348986, "grad_norm": 0.03598931059241295, "learning_rate": 7.436512445033559e-05, "loss": 0.0837, "step": 174650 }, { "epoch": 16.540427949252035, "grad_norm": 0.037295129150152206, "learning_rate": 7.43546045572177e-05, "loss": 0.0829, "step": 174700 }, { "epoch": 16.545161901155083, "grad_norm": 0.03541373461484909, "learning_rate": 7.43440846640998e-05, "loss": 0.0833, "step": 174750 }, { "epoch": 16.549895853058132, "grad_norm": 0.03680979833006859, "learning_rate": 7.433356477098193e-05, "loss": 0.0831, "step": 174800 }, { "epoch": 16.55462980496118, "grad_norm": 0.03567488491535187, "learning_rate": 7.432304487786404e-05, "loss": 0.0831, "step": 174850 }, { "epoch": 16.55936375686423, "grad_norm": 0.03735353797674179, "learning_rate": 7.431252498474616e-05, "loss": 0.0835, "step": 174900 }, { "epoch": 16.564097708767278, "grad_norm": 0.0349971279501915, "learning_rate": 7.430200509162827e-05, "loss": 0.0838, "step": 174950 }, { "epoch": 16.568831660670327, "grad_norm": 0.03572767972946167, "learning_rate": 7.42914851985104e-05, "loss": 0.0833, "step": 175000 }, { "epoch": 16.568831660670327, "eval_avg_Novelty": 0.8966242260434114, "eval_avg_Uniqueness": 0.966083083392763, "eval_avg_Validity": 0.99274, "eval_avg_Validity * Uniqueness": 0.959, "eval_avg_shape_similarity": 0.6657117575929786, "eval_avg_tanimoto_similarity": 0.14513098525517526, "eval_loss": 0.08238392323255539, "eval_max_shape_similarity": 0.8022229722142624, "eval_max_tanimoto_similarity": 0.32305630351762404, "eval_runtime": 632.7391, "eval_samples_per_second": 1.58, "eval_steps_per_second": 0.198, "step": 175000 } ], "logging_steps": 50, "max_steps": 528100, "num_input_tokens_seen": 0, "num_train_epochs": 50, "save_steps": 5000, "stateful_callbacks": { "EarlyStoppingCallback": { "args": { "early_stopping_patience": 10, "early_stopping_threshold": 0 }, "attributes": { "early_stopping_patience_counter": 0 } }, "TrainerControl": { "args": { "should_epoch_stop": false, "should_evaluate": false, "should_log": false, "should_save": true, "should_training_stop": false }, "attributes": {} } }, "total_flos": 0.0, "train_batch_size": 150, "trial_name": null, "trial_params": null }