An LLM-orchestrated physics simulation search identifies polymers with strong insulin interactions, outperforming standard optimization methods by significant margins.
GabrieleCorso,HannesStärk,BowenJing,ReginaBarzilay,andTommiJaakkola
3 Pith papers cite this work. Polarity classification is still indexing.
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Pith papers citing it
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PoseX benchmark shows AI docking and co-folding methods outperforming physics-based methods on cross-docking success rates, with relaxation reducing clashes and pocket specification improving results.
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.
citing papers explorer
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Towards Discovery of Polymers for Insulin Delivery via Physics-Grounded Agentic Workflows
An LLM-orchestrated physics simulation search identifies polymers with strong insulin interactions, outperforming standard optimization methods by significant margins.
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PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross Docking
PoseX benchmark shows AI docking and co-folding methods outperforming physics-based methods on cross-docking success rates, with relaxation reducing clashes and pocket specification improving results.
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Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular Simulation
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.