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.
arXiv preprint arXiv:2103.10432 , year=
2 Pith papers cite this work. Polarity classification is still indexing.
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UNVERDICTED 2representative citing papers
CoMole combines motif-aware graph diffusion with RL policy optimization to deliver controllable molecular generation that outperforms baselines on nine targets across materials and drug benchmarks while keeping high validity.
citing papers explorer
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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.
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Controllable Molecular Generative Foundation Models
CoMole combines motif-aware graph diffusion with RL policy optimization to deliver controllable molecular generation that outperforms baselines on nine targets across materials and drug benchmarks while keeping high validity.