FORGE reformulates molecular optimization as context-aware fragment ranking and replacement using mined low-to-high edit pairs, outperforming larger language models and graph methods on standard benchmarks.
Training a scientific reasoning model for chemistry
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RosettaSearch applies LLM-driven multi-objective search at inference time to improve backbone-conditioned protein sequences, recovering designs with 18-68% better structural fidelity and 2.5x higher success rates than single-pass models like LigandMPNN.
MolDeTox is a new benchmark that shows fragment-level stepwise editing by LLMs and VLMs improves structural validity and detoxification quality over prior toxicity-focused evaluations.
PubSwap uses a small public dataset for selective off-policy response swapping in federated RLVR to improve coordination and performance over standard baselines on math and medical reasoning tasks.
El Agente Estructural is a new multimodal agent that performs natural-language-driven 3D molecular geometry editing and generation using integrated domain tools and vision-language models.
citing papers explorer
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FORGE: Fragment-Oriented Ranking and Generation for Context-Aware Molecular Optimization
FORGE reformulates molecular optimization as context-aware fragment ranking and replacement using mined low-to-high edit pairs, outperforming larger language models and graph methods on standard benchmarks.
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RosettaSearch: Multi-Objective Inference-Time Search for Protein Sequence Design
RosettaSearch applies LLM-driven multi-objective search at inference time to improve backbone-conditioned protein sequences, recovering designs with 18-68% better structural fidelity and 2.5x higher success rates than single-pass models like LigandMPNN.
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MolDeTox: Evaluating Language Model's Stepwise Fragment Editing for Molecular Detoxification
MolDeTox is a new benchmark that shows fragment-level stepwise editing by LLMs and VLMs improves structural validity and detoxification quality over prior toxicity-focused evaluations.
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PubSwap: Public-Data Off-Policy Coordination for Federated RLVR
PubSwap uses a small public dataset for selective off-policy response swapping in federated RLVR to improve coordination and performance over standard baselines on math and medical reasoning tasks.
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El Agente Estructural: An Artificially Intelligent Molecular Editor
El Agente Estructural is a new multimodal agent that performs natural-language-driven 3D molecular geometry editing and generation using integrated domain tools and vision-language models.