CliqueFlowmer combines clique-based model-based optimization with transformer and flow models to generate materials that optimize target properties better than generative baselines.
All-atom diffusion transformers: Unified generative modelling of molecules and materials.arXiv preprint arXiv:2503.03965
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CrystalReasoner combines LLM reasoning traces with physical priors and multi-objective RL to generate valid, stable, and property-conditioned crystal structures.
ToolMol integrates evolutionary algorithms with agentic LLMs and precise RDKit tools to optimize multi-objective drug properties, yielding ligands with over 10% better predicted binding affinity and 35% gains in absolute binding free energy on three protein targets.
citing papers explorer
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Offline Materials Optimization with CliqueFlowmer
CliqueFlowmer combines clique-based model-based optimization with transformer and flow models to generate materials that optimize target properties better than generative baselines.
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CrystalReasoner: Reasoning and RL for Property-Conditioned Crystal Structure Generation
CrystalReasoner combines LLM reasoning traces with physical priors and multi-objective RL to generate valid, stable, and property-conditioned crystal structures.
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ToolMol: Evolutionary Agentic Framework for Multi-objective Drug Discovery
ToolMol integrates evolutionary algorithms with agentic LLMs and precise RDKit tools to optimize multi-objective drug properties, yielding ligands with over 10% better predicted binding affinity and 35% gains in absolute binding free energy on three protein targets.