Yuxinxin Chen

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Publications (22)

• Integrating Machine Learning Interatomic Potentials with MMPBSA for Accurate Protein–Ligand Binding Free Energy Calculations
  The Journal of Physical Chemistry B 2026 DOI: 10.1021/acs.jpcb.6c00306
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• SOT-RM: An equivariant shortcut and optimal transport-based flow model for exploring chemical reaction mechanisms
  2026 DOI: 10.21203/rs.3.rs-8836310/v1
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• Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
  2026 DOI: 10.26434/chemrxiv-2025-gnf13/v4
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• AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group Elements
  Journal of Chemical Theory and Computation 2026 DOI: 10.1021/acs.jctc.5c01794
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• Artificial Intelligence for Direct Prediction of Molecular Dynamics across Chemical Space
  Journal of Chemical Theory and Computation 2026 DOI: 10.1021/acs.jctc.5c01689
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• Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical Space
  2026 DOI: 10.26434/chemrxiv-2025-kc7sn/v3
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• Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations
  Journal of Chemical Theory and Computation 2026 DOI: 10.1021/acs.jctc.6c00591
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• ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies
  The Journal of Physical Chemistry Letters 2025 DOI: 10.1021/acs.jpclett.4c03031
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• AIQM2: organic reaction simulations beyond DFT
  Chemical Science 2025 DOI: 10.1039/D5SC02802G
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• AIQM2: Organic Reaction Simulations Beyond DFT
  2025 DOI: 10.26434/chemrxiv-2024-j8pxp-v2
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