ApostolosK commited on
Commit
ef1cd27
·
verified ·
1 Parent(s): 3b59e6a

Upload directory ChemFlow/data

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. .gitattributes +52 -0
  2. ChemFlow/data/.gitkeep +0 -0
  3. ChemFlow/data/interim/.gitkeep +0 -0
  4. ChemFlow/data/interim/corr/hj_unsup_0.1.csv +3 -0
  5. ChemFlow/data/interim/corr/wave_unsup_0.1.csv +3 -0
  6. ChemFlow/data/interim/optimization/plogp_all.csv +3 -0
  7. ChemFlow/data/interim/optimization/plogp_fp_0.1_relative.csv +3 -0
  8. ChemFlow/data/interim/optimization/plogp_hj_sup_0.1_relative.csv +3 -0
  9. ChemFlow/data/interim/optimization/plogp_hj_unsup_0.1_relative.csv +3 -0
  10. ChemFlow/data/interim/optimization/plogp_improvement.csv +5 -0
  11. ChemFlow/data/interim/optimization/plogp_limo_0.1_relative.csv +3 -0
  12. ChemFlow/data/interim/optimization/plogp_random_0.1_absolute.csv +3 -0
  13. ChemFlow/data/interim/optimization/plogp_random_1d_0.1_absolute.csv +3 -0
  14. ChemFlow/data/interim/optimization/plogp_wave_sup_0.1_relative.csv +3 -0
  15. ChemFlow/data/interim/optimization/plogp_wave_unsup_0.1_relative.csv +3 -0
  16. ChemFlow/data/interim/optimization/qed_sa_fp_0.1_absolute.csv +3 -0
  17. ChemFlow/data/interim/optimization/qed_sa_hj_sup_0.1_absolute.csv +3 -0
  18. ChemFlow/data/interim/optimization/qed_sa_hj_unsup_0.1_absolute.csv +3 -0
  19. ChemFlow/data/interim/optimization/qed_sa_limo_0.1_absolute.csv +3 -0
  20. ChemFlow/data/interim/optimization/qed_sa_random_0.1_absolute.csv +3 -0
  21. ChemFlow/data/interim/optimization/qed_sa_random_1d_0.1_absolute.csv +3 -0
  22. ChemFlow/data/interim/optimization/qed_sa_wave_sup_0.1_absolute.csv +3 -0
  23. ChemFlow/data/interim/optimization/qed_sa_wave_unsup_0.1_absolute.csv +3 -0
  24. ChemFlow/data/interim/optimization/sims/plogp_fp_0.1_relative.csv +3 -0
  25. ChemFlow/data/interim/optimization/sims/plogp_hj_sup_0.1_relative.csv +3 -0
  26. ChemFlow/data/interim/optimization/sims/plogp_hj_unsup_0.1_relative.csv +3 -0
  27. ChemFlow/data/interim/optimization/sims/plogp_limo_0.1_relative.csv +3 -0
  28. ChemFlow/data/interim/optimization/sims/plogp_random_0.1_absolute.csv +3 -0
  29. ChemFlow/data/interim/optimization/sims/plogp_random_1d_0.1_absolute.csv +3 -0
  30. ChemFlow/data/interim/optimization/sims/plogp_wave_sup_0.1_relative.csv +3 -0
  31. ChemFlow/data/interim/optimization/sims/plogp_wave_unsup_0.1_relative.csv +3 -0
  32. ChemFlow/data/interim/optimization_oldd/plogp_fp_0.1_relative.csv +3 -0
  33. ChemFlow/data/interim/optimization_oldd/plogp_hj_sup_0.1_relative.csv +3 -0
  34. ChemFlow/data/interim/optimization_oldd/plogp_hj_unsup_0.1_relative.csv +3 -0
  35. ChemFlow/data/interim/optimization_oldd/plogp_improvement.csv +5 -0
  36. ChemFlow/data/interim/optimization_oldd/plogp_limo_0.1_relative.csv +3 -0
  37. ChemFlow/data/interim/optimization_oldd/plogp_random_0.1_absolute.csv +3 -0
  38. ChemFlow/data/interim/optimization_oldd/plogp_random_1d_0.1_absolute.csv +3 -0
  39. ChemFlow/data/interim/optimization_oldd/plogp_wave_sup_0.1_relative.csv +3 -0
  40. ChemFlow/data/interim/optimization_oldd/plogp_wave_unsup_0.1_relative.csv +3 -0
  41. ChemFlow/data/interim/optimization_oldd/qed_sa_fp_0.1_absolute.csv +3 -0
  42. ChemFlow/data/interim/optimization_oldd/qed_sa_hj_sup_0.1_absolute.csv +3 -0
  43. ChemFlow/data/interim/optimization_oldd/qed_sa_hj_unsup_0.1_absolute.csv +3 -0
  44. ChemFlow/data/interim/optimization_oldd/qed_sa_limo_0.1_absolute.csv +3 -0
  45. ChemFlow/data/interim/optimization_oldd/qed_sa_random_0.1_absolute.csv +3 -0
  46. ChemFlow/data/interim/optimization_oldd/qed_sa_random_1d_0.1_absolute.csv +3 -0
  47. ChemFlow/data/interim/optimization_oldd/qed_sa_wave_sup_0.1_absolute.csv +3 -0
  48. ChemFlow/data/interim/optimization_oldd/qed_sa_wave_unsup_0.1_absolute.csv +3 -0
  49. ChemFlow/data/interim/optimization_oldd/sims/plogp_fp_0.1_relative.csv +3 -0
  50. ChemFlow/data/interim/optimization_oldd/sims/plogp_hj_sup_0.1_relative.csv +3 -0
.gitattributes CHANGED
@@ -40,3 +40,55 @@ ChemFlow/data/interim/props/prop_predictor_latent_z_110000_seed42.csv filter=lfs
40
  ChemFlow/data/interim/props/zinc250k.csv filter=lfs diff=lfs merge=lfs -text
41
  ChemFlow/data/interim/props/zmc.csv filter=lfs diff=lfs merge=lfs -text
42
  vina_1.2.7_linux_x86_64 filter=lfs diff=lfs merge=lfs -text
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
40
  ChemFlow/data/interim/props/zinc250k.csv filter=lfs diff=lfs merge=lfs -text
41
  ChemFlow/data/interim/props/zmc.csv filter=lfs diff=lfs merge=lfs -text
42
  vina_1.2.7_linux_x86_64 filter=lfs diff=lfs merge=lfs -text
43
+ ChemFlow/data/interim/corr/hj_unsup_0.1.csv filter=lfs diff=lfs merge=lfs -text
44
+ ChemFlow/data/interim/corr/wave_unsup_0.1.csv filter=lfs diff=lfs merge=lfs -text
45
+ ChemFlow/data/interim/optimization/plogp_all.csv filter=lfs diff=lfs merge=lfs -text
46
+ ChemFlow/data/interim/optimization/plogp_fp_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
47
+ ChemFlow/data/interim/optimization/plogp_hj_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
48
+ ChemFlow/data/interim/optimization/plogp_hj_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
49
+ ChemFlow/data/interim/optimization/plogp_limo_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
50
+ ChemFlow/data/interim/optimization/plogp_random_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
51
+ ChemFlow/data/interim/optimization/plogp_random_1d_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
52
+ ChemFlow/data/interim/optimization/plogp_wave_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
53
+ ChemFlow/data/interim/optimization/plogp_wave_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
54
+ ChemFlow/data/interim/optimization/qed_sa_fp_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
55
+ ChemFlow/data/interim/optimization/qed_sa_hj_sup_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
56
+ ChemFlow/data/interim/optimization/qed_sa_hj_unsup_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
57
+ ChemFlow/data/interim/optimization/qed_sa_limo_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
58
+ ChemFlow/data/interim/optimization/qed_sa_random_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
59
+ ChemFlow/data/interim/optimization/qed_sa_random_1d_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
60
+ ChemFlow/data/interim/optimization/qed_sa_wave_sup_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
61
+ ChemFlow/data/interim/optimization/qed_sa_wave_unsup_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
62
+ ChemFlow/data/interim/optimization/sims/plogp_fp_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
63
+ ChemFlow/data/interim/optimization/sims/plogp_hj_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
64
+ ChemFlow/data/interim/optimization/sims/plogp_hj_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
65
+ ChemFlow/data/interim/optimization/sims/plogp_limo_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
66
+ ChemFlow/data/interim/optimization/sims/plogp_random_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
67
+ ChemFlow/data/interim/optimization/sims/plogp_random_1d_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
68
+ ChemFlow/data/interim/optimization/sims/plogp_wave_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
69
+ ChemFlow/data/interim/optimization/sims/plogp_wave_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
70
+ ChemFlow/data/interim/optimization_oldd/plogp_fp_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
71
+ ChemFlow/data/interim/optimization_oldd/plogp_hj_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
72
+ ChemFlow/data/interim/optimization_oldd/plogp_hj_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
73
+ ChemFlow/data/interim/optimization_oldd/plogp_limo_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
74
+ ChemFlow/data/interim/optimization_oldd/plogp_random_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
75
+ ChemFlow/data/interim/optimization_oldd/plogp_random_1d_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
76
+ ChemFlow/data/interim/optimization_oldd/plogp_wave_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
77
+ ChemFlow/data/interim/optimization_oldd/plogp_wave_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
78
+ ChemFlow/data/interim/optimization_oldd/qed_sa_fp_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
79
+ ChemFlow/data/interim/optimization_oldd/qed_sa_hj_sup_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
80
+ ChemFlow/data/interim/optimization_oldd/qed_sa_hj_unsup_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
81
+ ChemFlow/data/interim/optimization_oldd/qed_sa_limo_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
82
+ ChemFlow/data/interim/optimization_oldd/qed_sa_random_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
83
+ ChemFlow/data/interim/optimization_oldd/qed_sa_random_1d_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
84
+ ChemFlow/data/interim/optimization_oldd/qed_sa_wave_sup_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
85
+ ChemFlow/data/interim/optimization_oldd/qed_sa_wave_unsup_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
86
+ ChemFlow/data/interim/optimization_oldd/sims/plogp_fp_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
87
+ ChemFlow/data/interim/optimization_oldd/sims/plogp_hj_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
88
+ ChemFlow/data/interim/optimization_oldd/sims/plogp_hj_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
89
+ ChemFlow/data/interim/optimization_oldd/sims/plogp_limo_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
90
+ ChemFlow/data/interim/optimization_oldd/sims/plogp_random_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
91
+ ChemFlow/data/interim/optimization_oldd/sims/plogp_random_1d_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
92
+ ChemFlow/data/interim/optimization_oldd/sims/plogp_wave_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
93
+ ChemFlow/data/interim/optimization_oldd/sims/plogp_wave_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
94
+ ChemFlow/data/raw/zinc250k.csv filter=lfs diff=lfs merge=lfs -text
ChemFlow/data/.gitkeep ADDED
File without changes
ChemFlow/data/interim/.gitkeep ADDED
File without changes
ChemFlow/data/interim/corr/hj_unsup_0.1.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:b6317108720b8422b27586b4b986147d0ef7b5fc01461f0a048ea0b82e8a4ce1
3
+ size 16614903
ChemFlow/data/interim/corr/wave_unsup_0.1.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:70c4d8a76f18615a5f45fc44c283c1c5c7ea9fe5d754ab30d485250cbd0d9bc1
3
+ size 16285793
ChemFlow/data/interim/optimization/plogp_all.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:5b9d58f51314afb35e0b6c44946cad9c44391e6c02adad6382885d7d44440b98
3
+ size 764919435
ChemFlow/data/interim/optimization/plogp_fp_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:6ec629d0dce7c3d47d954901f20f5c467a52c2875bd7e00e4de18febd66eac6b
3
+ size 56305461
ChemFlow/data/interim/optimization/plogp_hj_sup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:761c4e4abe139cbf3d872d130f5fe96770a5a97171571c8fa9dad8243eba120b
3
+ size 65381092
ChemFlow/data/interim/optimization/plogp_hj_unsup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:92e975d70bd430899403af9c885278c639375b409af27bad7fab811e84dc4f5e
3
+ size 54889962
ChemFlow/data/interim/optimization/plogp_improvement.csv ADDED
@@ -0,0 +1,5 @@
 
 
 
 
 
 
1
+ ,Random,Random 1D,Gradient Flow,Wave eqn. (spv),Wave eqn. (unsup),HJ eqn. (spv),HJ eqn. (unsup),Langevin Dynamics
2
+ 0.0,11.77 ± 6.22 (99.1),2.40 ± 2.82 (2.6),10.84 ± 7.34 (97.9),10.31 ± 7.22 (95.8),13.17 ± 11.90 (97.8),10.47 ± 7.90 (95.8),14.02 ± 12.31 (98.2),13.10 ± 6.14 (99.6)
3
+ 0.2,7.60 ± 6.33 (82.4),2.44 ± 2.89 (2.5),7.15 ± 6.48 (78.8),7.35 ± 6.50 (79.5),5.31 ± 7.42 (64.1),7.35 ± 6.91 (83.8),6.38 ± 8.34 (55.1),9.72 ± 6.56 (95.8)
4
+ 0.4,5.43 ± 6.05 (51.7),1.86 ± 2.48 (2.1),3.87 ± 4.80 (42.8),4.62 ± 5.74 (51.2),1.82 ± 3.47 (37.0),4.36 ± 5.22 (57.6),2.01 ± 3.57 (26.8),5.74 ± 5.65 (73.0)
5
+ 0.6,2.89 ± 4.60 (20.9),1.23 ± 1.42 (1.2),1.93 ± 3.42 (15.8),2.63 ± 4.55 (22.4),0.86 ± 1.61 (18.4),1.94 ± 3.23 (29.9),0.69 ± 1.03 (12.8),3.17 ± 4.49 (38.0)
ChemFlow/data/interim/optimization/plogp_limo_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:7d38e52308f7a2fcf9bb47ca1526805de6a9209f91956c87f3c74f6c4a1e8a38
3
+ size 55257955
ChemFlow/data/interim/optimization/plogp_random_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1a90c6236ca86d977b483a6b7f4653a88ff158e96d4eefab429502bcbee6a4e8
3
+ size 62010776
ChemFlow/data/interim/optimization/plogp_random_1d_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:b42db2f14e91597a5731d775844473aaabf376f96fc87edc533ce50ccc2a7f18
3
+ size 71487990
ChemFlow/data/interim/optimization/plogp_wave_sup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:964e22a4f8f847c798c9f5b72a5da3a878fb6ae635e647f8cafe1160780828ca
3
+ size 65319695
ChemFlow/data/interim/optimization/plogp_wave_unsup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:18cff42517165cddc0f58ebc69dcac4a636c3ceda6663d65fcacbc258b9d43e6
3
+ size 51172122
ChemFlow/data/interim/optimization/qed_sa_fp_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:823ee9a69f50836b74b717b4de6db25659015449923037bba2caa5cf3ba65106
3
+ size 64959466
ChemFlow/data/interim/optimization/qed_sa_hj_sup_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1ec9f1f47f1b0b2f2eae28cc1b0cb36a8f564cdb273ea806637ff71747b46911
3
+ size 59816597
ChemFlow/data/interim/optimization/qed_sa_hj_unsup_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8e8554ac5e71352df30436d3ee277f10c0f99e0213c2d137f247f67c8a0fb5fa
3
+ size 66390189
ChemFlow/data/interim/optimization/qed_sa_limo_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:9a321818d54f838944cc1c35aeffd040c269bb3357a1321a1a70166eeab5dfa9
3
+ size 64229202
ChemFlow/data/interim/optimization/qed_sa_random_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:0a75e9e3d6af27fb975c6a5eeb4837b006b828a9cc449e66671878fd19760231
3
+ size 79302667
ChemFlow/data/interim/optimization/qed_sa_random_1d_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:5b1cd75142dc331b68ab4a49b5442aaa7f576ca85607544cc18c4f856cd256fe
3
+ size 82057164
ChemFlow/data/interim/optimization/qed_sa_wave_sup_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8451b480537139661a657aa907ae6aead090ed3eff045b9351dd8b45a5d02fd0
3
+ size 65766052
ChemFlow/data/interim/optimization/qed_sa_wave_unsup_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:9500d77260f21d2178598e828e4ae03cfd75c931df82e6c36f090ad568930de5
3
+ size 65874212
ChemFlow/data/interim/optimization/sims/plogp_fp_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:e2942c8d419497b8876f018f47e47865a543039afcc12d63c05f483a22d85e02
3
+ size 85633789
ChemFlow/data/interim/optimization/sims/plogp_hj_sup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:e4dec9707f00947b8bec093cfd4abc6965e28c50799eeda4ec5c8cffdab6337b
3
+ size 92432925
ChemFlow/data/interim/optimization/sims/plogp_hj_unsup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d56e79e95b1e662a261752928a26c865f25ea9e8431eb4e73b18677c9edf0e19
3
+ size 78290896
ChemFlow/data/interim/optimization/sims/plogp_limo_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:e9f51d7c1ffdf06185e45deb8d1479a2fa726e49578cdec473c84b83f96279e0
3
+ size 84865530
ChemFlow/data/interim/optimization/sims/plogp_random_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:170262b7cdcd3d7b95c88740f5883e7a23a89fdb07a4cee789545acad517d6d4
3
+ size 90536118
ChemFlow/data/interim/optimization/sims/plogp_random_1d_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:eae39aae3d1228c57a5e76c9b4a9689955911f0d41d67755707b982e4411adc6
3
+ size 78377403
ChemFlow/data/interim/optimization/sims/plogp_wave_sup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:b6d21d8d5b3d0f3a72a5c32b550b14b32bfa5a0d170ea39477c5e83c0e44ba2c
3
+ size 91356338
ChemFlow/data/interim/optimization/sims/plogp_wave_unsup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:4a93e24161cb5f00116f8f3b81e6b66e7f9b1c60c0dd9227dbadd1a66e7af55d
3
+ size 78283116
ChemFlow/data/interim/optimization_oldd/plogp_fp_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:cbef1bff44a8d3f2e9c1702f3bf4c9db3667a4abdd749ca0b5853895f7cdfa56
3
+ size 60318292
ChemFlow/data/interim/optimization_oldd/plogp_hj_sup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:70cef11bcb4ee2b7b4cfd644f8ddae8f90222ceac4043895b73f57fa9ebcf36c
3
+ size 68396711
ChemFlow/data/interim/optimization_oldd/plogp_hj_unsup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:38a2efd72200020da76f52ae5a06825da61f38ac4400445c99bccfd397945e7a
3
+ size 63392748
ChemFlow/data/interim/optimization_oldd/plogp_improvement.csv ADDED
@@ -0,0 +1,5 @@
 
 
 
 
 
 
1
+ ,Random,Random 1D,Gradient Flow,Wave eqn. (spv),Wave eqn. (unsup),HJ eqn. (spv),HJ eqn. (unsup),Langevin Dynamics
2
+ 0.0,11.77 ± 6.22 (99.1),2.40 ± 2.82 (2.6),nan ± nan (0.0),11.25 ± 8.12 (96.9),12.19 ± 10.97 (95.9),8.50 ± 7.96 (75.0),18.64 ± 13.68 (99.5),12.52 ± 6.23 (99.5)
3
+ 0.2,7.60 ± 6.33 (82.4),2.44 ± 2.89 (2.5),nan ± nan (0.0),7.54 ± 7.28 (83.6),5.43 ± 7.02 (58.8),6.88 ± 7.12 (69.2),7.01 ± 9.36 (47.9),9.04 ± 6.65 (90.4)
4
+ 0.4,5.43 ± 6.05 (51.7),1.86 ± 2.48 (2.1),nan ± nan (0.0),3.90 ± 5.62 (57.8),2.02 ± 3.61 (33.5),4.72 ± 5.68 (53.0),1.56 ± 2.69 (26.6),5.23 ± 5.40 (63.0)
5
+ 0.6,2.89 ± 4.60 (20.9),1.23 ± 1.42 (1.2),nan ± nan (0.0),1.69 ± 3.15 (29.6),0.76 ± 0.95 (16.2),2.35 ± 3.96 (25.4),0.69 ± 0.95 (19.1),2.59 ± 3.77 (30.1)
ChemFlow/data/interim/optimization_oldd/plogp_limo_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:944d0a19229772197fe3d7ab8b6a87814759cb87b181b337deb39f1893c9dcb8
3
+ size 71498910
ChemFlow/data/interim/optimization_oldd/plogp_random_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:754090ce9d0702598adca342a125de16a857b0615ef14ae9f00739ccbd2c44cc
3
+ size 62008333
ChemFlow/data/interim/optimization_oldd/plogp_random_1d_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:b42db2f14e91597a5731d775844473aaabf376f96fc87edc533ce50ccc2a7f18
3
+ size 71487990
ChemFlow/data/interim/optimization_oldd/plogp_wave_sup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:4287ae1f2255aceccd4e5d9295e451feff3d4ab98af7bb95a04b7572df6a22be
3
+ size 61956290
ChemFlow/data/interim/optimization_oldd/plogp_wave_unsup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1619813d931bf169f0f68d1813a71d5c9d51f09648ecc6df4193d88823b7c778
3
+ size 51125452
ChemFlow/data/interim/optimization_oldd/qed_sa_fp_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:ae0d1df9622cd36a989ac7096f989ea56ea555555da99aaa99296e00f9dda703
3
+ size 55581699
ChemFlow/data/interim/optimization_oldd/qed_sa_hj_sup_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:068a1185bcff65d3a70d51c64a04b08e3d966131b77bf8e18b27c7fa0d6c52d2
3
+ size 59722605
ChemFlow/data/interim/optimization_oldd/qed_sa_hj_unsup_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:86c35ee3df0e26b1deea8a418847fe22dc0d52445c11235b95bbe6aafb690298
3
+ size 65461964
ChemFlow/data/interim/optimization_oldd/qed_sa_limo_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:ecc4c5b9518f1c33a4f039d66ed7461b55b0b6ce6d1bd0534e12168642543e27
3
+ size 82187020
ChemFlow/data/interim/optimization_oldd/qed_sa_random_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:e78cb27bd5a42b83fbf913567ca9add5b32b32c14d4c9fd456bc45a157f9f221
3
+ size 71211582
ChemFlow/data/interim/optimization_oldd/qed_sa_random_1d_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:cf5f3c3e2becb170bcc602baacfdb2284048ae5f0dffd098a0763de09ae01646
3
+ size 82154126
ChemFlow/data/interim/optimization_oldd/qed_sa_wave_sup_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:937eaa521b14d57af81c644778ece2fd5ae7ea46f8bff31cf9528a2edfb1ab7c
3
+ size 58582384
ChemFlow/data/interim/optimization_oldd/qed_sa_wave_unsup_0.1_absolute.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:5e7e6193a09c58de49ab2ce95e7bc5a52c640eeffd122c7892cc692eb043f051
3
+ size 64522871
ChemFlow/data/interim/optimization_oldd/sims/plogp_fp_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:80b7994c7553b1b0cc29ea6369495e4b9edfb32532d85a08ea201c9e31dc17a5
3
+ size 88895454
ChemFlow/data/interim/optimization_oldd/sims/plogp_hj_sup_0.1_relative.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:866d4bd2daaefbea793d2835ff300fd3ef198dcf79c3175defb0acb9a355a130
3
+ size 90637240