AtomComposer uses online RL with multi-composition training to discover up to 10x more valid 3D isomers on unseen chemical formulas than single-composition baselines.
A systematic survey of chemical pre-trained models.arXiv preprint arXiv:2210.16484,
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cs.LG 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
AtomComposer: Discovering Chemical Space from First Principles with Reinforcement Learning
AtomComposer uses online RL with multi-composition training to discover up to 10x more valid 3D isomers on unseen chemical formulas than single-composition baselines.