VaFES constructs a latent space from reversible collective variables and variationally optimizes a tractable-density generative model to produce a continuous free energy surface from which rare events are directly sampled.
Yuyang Wang, Jiarui Lu, Navdeep Jaitly, Josh Susskind, and Miguel Angel Bautista
4 Pith papers cite this work. Polarity classification is still indexing.
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StructBioReasoner is a scalable multi-agent system that designs IDP-targeting biologics, with over 50% of 787 candidates for Der f 21 showing better binding free energy than human-designed references.
NEAT achieves state-of-the-art 3D molecular generation on QM9 and GEOM-Drugs via a neighborhood-guided autoregressive set transformer that ensures atom-level permutation invariance and offers a significant speed advantage.
A review summarizing AI techniques for protein conformation generation, trajectory modeling, Boltzmann generators, machine learning potentials, and related challenges in scalability and physical consistency.
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Learning Structure, Energy, and Dynamics: A Survey of Artificial Intelligence for Protein Dynamics
A review summarizing AI techniques for protein conformation generation, trajectory modeling, Boltzmann generators, machine learning potentials, and related challenges in scalability and physical consistency.