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Yuanqi Du

FEAT: Free energy Estimators with Adaptive Transport

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Apr 15, 2025
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Large Language Models Are Innate Crystal Structure Generators

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Feb 28, 2025
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No Trick, No Treat: Pursuits and Challenges Towards Simulation-free Training of Neural Samplers

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Feb 10, 2025
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Large Language Model is Secretly a Protein Sequence Optimizer

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Jan 16, 2025
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AlphaNet: Scaling Up Local Frame-based Atomistic Foundation Model

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Jan 13, 2025
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Graph Generative Pre-trained Transformer

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Jan 02, 2025
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Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models

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Oct 21, 2024
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Generalized Flow Matching for Transition Dynamics Modeling

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Oct 19, 2024
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Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling

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Oct 10, 2024
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Efficient Evolutionary Search Over Chemical Space with Large Language Models

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Jun 23, 2024
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