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NREL
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rlmolecule
A reinforcement learning library for material and molecule optimization
BSD 3-Clause "New" or "Revised" License
30
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Fix LRU cache for ray and update 'min_atoms' option to only build molecules with at least 'min_atoms'
#118
jlaw9
closed
8 months ago
0
Update to use ray v2.3 and gymnasium v0.26.3
#117
jlaw9
closed
1 year ago
0
Update to use ray v2.2.0, graph-env v0.2.0
#116
jlaw9
closed
1 year ago
0
Add CodeQL workflow for GitHub code scanning
#115
lgtm-com[bot]
opened
2 years ago
0
QED on aws
#114
dmdu
closed
2 years ago
0
QED on aws
#113
dmdu
closed
2 years ago
0
initial port to setuptools-scm and python-based builds
#112
pstjohn
closed
2 years ago
0
fixing directories and results for radicals
#111
shreesowndarya
opened
2 years ago
0
Shree changes to incorporate Redox
#110
shreesowndarya
closed
2 years ago
4
redox state refactor
#109
pstjohn
closed
2 years ago
2
tests passing with new dataclass
#108
pstjohn
closed
2 years ago
2
Documentation
#107
rohanvarm
opened
2 years ago
1
20220108 crystal energy convex hull outputs
#106
jlaw9
closed
2 years ago
1
initial tests getting a single-node version of stable radical working
#105
pstjohn
closed
2 years ago
4
Basic example of running RLLib on AWS
#104
davebiagioni
closed
3 years ago
0
fix for CI failures
#103
pstjohn
closed
3 years ago
1
2021 11 03 optimize rad
#102
davebiagioni
closed
2 years ago
3
tf 2.7.0 issues
#101
pstjohn
closed
1 year ago
0
Use multiple Eagle nodes to train PPO for qed optimization
#100
davebiagioni
closed
3 years ago
2
Add a check to ensure we don't build a molecule without any free valence?
#99
pstjohn
closed
1 year ago
1
Local postgresql server for qed example
#98
harrysorensennrel
closed
3 years ago
1
archiving old local script and adding script with edited container pa…
#97
scottwsides
closed
3 years ago
2
remove molpreprocessor from rlmolecule, move to nfp
#96
pstjohn
closed
3 years ago
2
2021 06 22 parametric molecule builder
#95
pstjohn
closed
3 years ago
15
Updates when generating new figures for the radical paper
#94
pstjohn
closed
3 years ago
0
WIP: Policy model for crystal actions
#93
jlaw9
closed
3 years ago
11
edits during meeting
#92
pstjohn
closed
3 years ago
1
Code to generate canonical tautomers
#91
pstjohn
closed
3 years ago
1
Crystal action space with example problem
#90
jlaw9
closed
3 years ago
10
TfServing for stable radical optimization
#89
dmdu
closed
2 years ago
2
delayed tensorflow import
#88
pstjohn
closed
3 years ago
3
Try testing with conda-forge's tensorflow
#87
pstjohn
closed
3 years ago
1
Use a config file for stable_radical_opt.py
#86
jlaw9
closed
3 years ago
1
Running AZ optimization starting with known radical centers
#85
pstjohn
closed
3 years ago
19
Move to using hashlib instead of trying to manage salting in pythons …
#84
pstjohn
closed
3 years ago
3
need unittests for rlmolecule.gym
#83
pstjohn
opened
3 years ago
0
Molecules with identical SMILES giving different hashes
#82
pstjohn
closed
3 years ago
2
test support for python 3.9
#81
pstjohn
closed
3 years ago
1
initial performance metrics implementation
#80
pstjohn
closed
3 years ago
2
fixes #76
#79
pstjohn
closed
3 years ago
0
fixes #75
#78
pstjohn
closed
3 years ago
0
preprocessor.json doesn't have extra atom types needed for expanded QED optimization
#77
pstjohn
opened
3 years ago
0
don't recalculate r_alpha on the fly for every reward
#76
pstjohn
closed
3 years ago
0
Allow users not to cache policy inputs
#75
pstjohn
closed
3 years ago
0
Rethink how we do masking
#74
pstjohn
opened
3 years ago
0
Gridworld benchmarking with index-based obs space.
#73
davebiagioni
closed
3 years ago
4
Fix for #69 (second attempt)
#72
pstjohn
closed
3 years ago
1
Psj fix 69
#71
pstjohn
closed
3 years ago
0
Fix for #68
#70
pstjohn
closed
3 years ago
1
policy_digest not sufficient to distringuish possible children in store_search_statistics
#69
pstjohn
closed
3 years ago
1
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