chrbrunk's picture
feat: rename models and update minimization benchmark name
0bfd140
{
"score": 0.3971067453579381,
"molecules": [
{
"molecule_name": "ado",
"mae": 0.84528836736464,
"rmse": 1.108739606612658,
"spearman_correlation": 0.9977148806825182,
"spearman_p_value": 5.151329832547083e-59,
"predicted_energy_profile": [
0.0,
108.09631880657575,
141.0206559097453,
92.55747297813049,
70.12748682576603,
100.21429556026294,
88.8641820855725,
106.92527535283786,
136.1112814306133,
85.98161358406381,
101.16013834982049,
133.13863266343247,
127.59869632459547,
104.31294764834561,
136.15632156344938,
116.78906444393789,
104.31294764834561,
91.25130912588438,
109.62768332300224,
99.04325210652505,
140.70537497989278,
76.97358701684915,
74.40629944519299,
118.54562962454474,
122.68932184546348,
105.43895096924744,
88.90922221840856,
88.05345969452317,
119.40139214843013,
131.4271076156617,
81.34247990194825,
111.29416823793696,
91.56659005573688,
109.58264319016618,
113.9064959424292,
123.40996397084066,
96.65612506621316,
114.44697753646209,
73.46045665563544,
89.90010514080217,
118.77083028872511,
1.3061638522461239,
105.39391083641137,
99.53869356772185,
115.9333019200525,
68.77628284068382,
128.63461937982515,
86.70225570944098,
95.03468028411451,
94.71939935426201,
85.21593132585056
],
"reference_energy_profile": [
0.0,
106.46461603289936,
140.4111512346426,
92.52304503961932,
68.7948758789571,
99.05663727328647,
89.9771724169841,
106.5055477512069,
134.8534211277729,
85.65750317275524,
99.91190551617183,
131.71311302587856,
129.28370618913323,
104.39223376009613,
132.13449858117383,
117.49247393058613,
103.34580292715691,
91.23833841795567,
109.82978722767439,
99.68718723591883,
140.32376168167684,
77.30761966831051,
73.40383925894275,
117.72252956999,
123.50270326214377,
104.75092822918668,
89.77109089971054,
88.35584130510688,
120.35131807357538,
133.1929423197871,
81.13611841213424,
110.34165905113332,
92.26122347917408,
111.40250290033873,
115.26168078102637,
123.96480465994682,
97.74225291586481,
112.47178525594063,
73.31751268776134,
88.40198569314089,
119.24015894869808,
0.934997740900144,
105.3117884102976,
101.5377512773266,
115.97633196960669,
68.1890560942702,
128.66063284140546,
85.59186065359972,
95.12171357218176,
94.23820506012999,
85.99064745893702
]
},
{
"molecule_name": "bpn",
"mae": 1.150991890826752,
"rmse": 1.4785815830133737,
"spearman_correlation": 0.9949321266968324,
"spearman_p_value": 1.4901016578593405e-50,
"predicted_energy_profile": [
0.0,
92.51243284529443,
103.50222525729629,
104.4931081796899,
112.60033209018309,
100.07917516175472,
122.95956264247992,
98.00732905129536,
101.9708607408698,
127.91397725444799,
102.51134233490268,
106.29471349313283,
96.38588426919672,
115.30274006034747,
88.27866035870353,
137.4624854156955,
100.7998172871319,
99.80893436473828,
140.25497365153205,
131.33702734998954,
108.90704119762508,
145.8399501232051,
119.89683360962695,
111.60944916778946,
169.98146132334037,
80.4416772452268,
93.41323550201588,
83.23416548106333,
91.7017104542451,
117.55474670215114,
115.57298085736392,
104.76334897670634,
116.29362298274108,
123.77028503352925,
123.31988370516851,
137.1021643530069,
154.12733456504262,
124.851248221595,
133.76919452313751,
88.09849982735925,
80.0813561825382,
109.08720172896938,
154.57773589340334,
66.65939659738838,
114.76225846631459,
127.46357592608724,
157.64046492625633,
118.99603095290549,
148.54235809336953,
103.68238578864059,
149.62332128143527
],
"reference_energy_profile": [
0.0,
93.14587044424843,
104.15280433383305,
104.13874137680978,
111.08079731080215,
98.3485691716196,
124.175025672419,
101.30695595254656,
102.96430958795827,
124.85360842233058,
103.98413384892046,
104.86227769777179,
97.31322280794848,
115.0363204148598,
87.33041787683032,
137.45777993125375,
100.31250357651152,
102.20935454720166,
137.07677951070946,
132.1537571074441,
107.99115152738523,
145.52750749408733,
120.34301465470344,
111.9230883277487,
172.2160470893141,
80.89201786241028,
90.41162458399776,
81.38808673550375,
92.53682275081519,
117.58897198049817,
114.96648924518377,
104.54962836322375,
114.74700347869657,
122.8758689936949,
123.179633390042,
134.83044164453167,
152.1861698727589,
125.05820256960578,
134.41587198642083,
87.67362765723374,
79.9645267422311,
108.41311361652333,
157.00757453159895,
66.82738172379322,
117.62464153103065,
127.51195171126164,
155.85945726349019,
117.21818433224689,
147.50283538724761,
101.94018304196652,
148.23783345520496
]
},
{
"molecule_name": "efa",
"mae": 1.542903031386091,
"rmse": 2.2248624237227084,
"spearman_correlation": 0.9934835772430153,
"spearman_p_value": 6.935704428240503e-48,
"predicted_energy_profile": [
0.0,
71.70389147502858,
103.32206472595199,
112.51025182451093,
140.97561577690922,
101.25021861549263,
90.89098806319578,
74.0459783825044,
102.9617436632634,
127.5536561917594,
88.27866035870353,
67.19987819142126,
90.80090779752364,
82.7837641527026,
67.19987819142126,
128.0040575201201,
90.71082753185149,
62.966105704830376,
125.84213114398861,
64.7677110182733,
90.80090779752364,
85.3060115915227,
125.0314087529393,
89.90010514080217,
110.52848597972371,
100.4394962244433,
124.31076662756212,
105.57407136775566,
103.23198446027985,
97.28668692591819,
115.12257952900319,
111.8796899648059,
148.18203703068093,
128.0040575201201,
101.07005808414833,
0.18016053134429294,
87.10761690496564,
92.60251311096657,
77.01862714968523,
88.00841956168709,
107.1955161498543,
86.20681424824417,
111.24912810510088,
110.79872677674015,
82.7837641527026,
128.63461937982515,
120.7976362663484,
82.69368388703046,
137.73272621271195,
106.92527535283786,
87.19769717063778
],
"reference_energy_profile": [
0.0,
72.44063283479773,
99.40817480825353,
111.44058585597668,
138.98213408642914,
100.18983542197384,
89.29964781797025,
75.8204665108351,
102.83108907204587,
128.92354441224597,
87.13977696315851,
66.63454570283648,
91.12788482219912,
79.46612159756478,
68.03225305839442,
128.01780996203888,
90.15746444882825,
64.08662255085073,
130.80645861523226,
64.02054308482911,
91.44221605162602,
79.58472591324244,
116.83048335462809,
92.28110594116151,
107.98125236679334,
99.92890333617106,
122.37534550623968,
104.23484667646699,
99.96247809042688,
96.63334173837211,
110.41269671998452,
112.58091931045055,
149.45855089998804,
127.67470072978176,
98.97048609075136,
0.41979993996210396,
87.70236266718712,
92.66495438676793,
74.71535722026601,
88.33857509063091,
105.3593120907899,
86.28875216562301,
109.25852791324724,
108.53662072797306,
81.04079462320078,
127.79123132745735,
120.20771509117913,
81.47011511481833,
137.9851029951824,
106.41197862860281,
86.91353395977058
]
}
],
"avg_mae": 1.1797277631924943,
"avg_rmse": 1.6040612044495801
}