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MKorablyov
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LambdaZero
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Create sequence_split.py
#164
MKorablyov
closed
3 years ago
0
New Trainer class
#163
L-sky
closed
3 years ago
0
Docked dataset
#162
L-sky
closed
3 years ago
0
PNA / HMP
#161
L-sky
closed
3 years ago
0
DockVina
#160
L-sky
closed
3 years ago
1
add method to MolMDP to compute parent transitions
#159
bengioe
opened
3 years ago
0
Hang while calculating docking score
#158
andreicnica
opened
3 years ago
2
Save docking data and query pre-docked scores from db
#157
andreicnica
opened
3 years ago
0
Baselines including Boltzmann, Smiles-LSTM, and Smiles-GA
#156
pchliu
closed
3 years ago
0
training rlbo with deup and gp
#155
hnekoeiq
opened
3 years ago
0
Add logs for candidates (e.g. no unique feasible proposals)
#154
andreicnica
opened
3 years ago
0
E(n) Graph Neural Network
#153
pchliu
opened
3 years ago
0
adding DEUP and GP uncertainty models
#152
hnekoeiq
opened
3 years ago
1
Fix DockVina_smi and GenMolFile by encoding the MGL bin path explicitly.
#151
bengioe
closed
3 years ago
1
Htp chem
#150
pchliu
closed
3 years ago
0
Adding EI and MES
#149
hnekoeiq
opened
3 years ago
0
MCDropuout uncertainty model training
#148
saikrishna-1996
opened
3 years ago
0
dataset processing, byesian model
#147
saikrishna-1996
closed
3 years ago
0
[WIP] Evidential Regression
#146
MJ10
opened
3 years ago
0
Bayesian reward
#145
MKorablyov
closed
3 years ago
0
Offline logging to the wandb with Ray
#144
hnekoeiq
closed
3 years ago
0
scripts for molecule.one
#143
pchliu
closed
3 years ago
0
num_blocks fix
#142
pchliu
closed
3 years ago
0
update boltzmann_baseline with ray.tune, config
#141
pchliu
opened
3 years ago
0
zinc20: training script
#140
L-sky
closed
3 years ago
0
Fix circular dependency + dataset class for zinc20 + dir cleanup on docking class destruction
#139
L-sky
closed
3 years ago
0
Update to accomodate DockVina
#138
L-sky
closed
3 years ago
0
DockVina_smi
#137
L-sky
closed
3 years ago
0
Docking ZINC20
#136
L-sky
closed
3 years ago
0
Fixing the issues from the first pull request in the reward environment
#135
idjoannachen
opened
3 years ago
0
changes to reward environment
#134
idjoannachen
closed
3 years ago
2
Import fix
#133
MJ10
closed
3 years ago
0
Docking
#132
L-sky
closed
3 years ago
0
Fix breaking changes
#131
MJ10
closed
3 years ago
0
TPNN
#130
L-sky
closed
3 years ago
0
RL Updates
#129
MJ10
closed
3 years ago
0
Update ray to 0.8.7 in environment
#128
MJ10
closed
3 years ago
0
Added custom custom documentation.
#127
Shivamshaiv
closed
3 years ago
0
RL+BayesOpt
#126
MJ10
closed
3 years ago
0
boltzmann_baseline with proper ray usage
#125
pchliu
closed
4 years ago
0
add baselines
#124
pchliu
closed
4 years ago
1
Thompson sampling with bayesian linear model
#123
idjoannachen
opened
4 years ago
0
uncertainty models
#122
idjoannachen
closed
4 years ago
0
Ddi mpnn
#121
jarridrb
opened
4 years ago
0
Thompson sampling, sample weights version
#120
idjoannachen
opened
4 years ago
0
add Thompson sampling
#119
idjoannachen
closed
4 years ago
0
Env3d cleanup
#118
rousseab
closed
4 years ago
0
PR: add args to decouple weights in the MPNN layers
#117
sblackburn86
closed
4 years ago
0
PR: Env3d decouple model layers
#116
sblackburn86
closed
4 years ago
0
Env3d data analysis
#115
rousseab
closed
4 years ago
0
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