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- .gitattributes +52 -0
- ChemFlow/data/.gitkeep +0 -0
- ChemFlow/data/interim/.gitkeep +0 -0
- ChemFlow/data/interim/corr/hj_unsup_0.1.csv +3 -0
- ChemFlow/data/interim/corr/wave_unsup_0.1.csv +3 -0
- ChemFlow/data/interim/optimization/plogp_all.csv +3 -0
- ChemFlow/data/interim/optimization/plogp_fp_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization/plogp_hj_sup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization/plogp_hj_unsup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization/plogp_improvement.csv +5 -0
- ChemFlow/data/interim/optimization/plogp_limo_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization/plogp_random_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/plogp_random_1d_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/plogp_wave_sup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization/plogp_wave_unsup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization/qed_sa_fp_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/qed_sa_hj_sup_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/qed_sa_hj_unsup_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/qed_sa_limo_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/qed_sa_random_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/qed_sa_random_1d_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/qed_sa_wave_sup_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/qed_sa_wave_unsup_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/sims/plogp_fp_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization/sims/plogp_hj_sup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization/sims/plogp_hj_unsup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization/sims/plogp_limo_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization/sims/plogp_random_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/sims/plogp_random_1d_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization/sims/plogp_wave_sup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization/sims/plogp_wave_unsup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/plogp_fp_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/plogp_hj_sup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/plogp_hj_unsup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/plogp_improvement.csv +5 -0
- ChemFlow/data/interim/optimization_oldd/plogp_limo_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/plogp_random_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/plogp_random_1d_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/plogp_wave_sup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/plogp_wave_unsup_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/qed_sa_fp_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/qed_sa_hj_sup_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/qed_sa_hj_unsup_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/qed_sa_limo_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/qed_sa_random_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/qed_sa_random_1d_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/qed_sa_wave_sup_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/qed_sa_wave_unsup_0.1_absolute.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/sims/plogp_fp_0.1_relative.csv +3 -0
- ChemFlow/data/interim/optimization_oldd/sims/plogp_hj_sup_0.1_relative.csv +3 -0
.gitattributes
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@@ -40,3 +40,55 @@ ChemFlow/data/interim/props/prop_predictor_latent_z_110000_seed42.csv filter=lfs
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ChemFlow/data/interim/props/zinc250k.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/props/zmc.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/props/zinc250k.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/props/zmc.csv filter=lfs diff=lfs merge=lfs -text
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vina_1.2.7_linux_x86_64 filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/corr/hj_unsup_0.1.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/corr/wave_unsup_0.1.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/plogp_all.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/plogp_fp_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/plogp_hj_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/plogp_hj_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/plogp_limo_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/plogp_random_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/plogp_random_1d_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/plogp_wave_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/plogp_wave_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/qed_sa_fp_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/qed_sa_hj_sup_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/qed_sa_hj_unsup_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/qed_sa_limo_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/sims/plogp_fp_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/sims/plogp_limo_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/sims/plogp_random_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization/sims/plogp_wave_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization_oldd/plogp_fp_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization_oldd/plogp_limo_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization_oldd/plogp_random_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization_oldd/plogp_wave_sup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization_oldd/plogp_wave_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization_oldd/qed_sa_fp_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization_oldd/qed_sa_hj_sup_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization_oldd/qed_sa_limo_0.1_absolute.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/optimization_oldd/sims/plogp_wave_unsup_0.1_relative.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/raw/zinc250k.csv filter=lfs diff=lfs merge=lfs -text
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ChemFlow/data/interim/corr/hj_unsup_0.1.csv
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ChemFlow/data/interim/corr/wave_unsup_0.1.csv
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,Random,Random 1D,Gradient Flow,Wave eqn. (spv),Wave eqn. (unsup),HJ eqn. (spv),HJ eqn. (unsup),Langevin Dynamics
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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)
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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)
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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)
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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)
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ChemFlow/data/interim/optimization/plogp_limo_0.1_relative.csv
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ChemFlow/data/interim/optimization/plogp_wave_unsup_0.1_relative.csv
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