Ab Initio Accuracy Neural Network Potential for Drug-Like Molecules

Ab Initio Accuracy Neural Network Potential for Drug-Like Molecules

The advent of machine learning (ML) in computational chemistry heralds a transformative approach to one of the quintessential challenges in computer-aided drug design (CADD): the accurate and cost-effective calculation of atomic interactions. By leveraging a neural network (NN) potential, we address...

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Bibliographic Details
Main Authors: Manyi Yang, Duo Zhang, Xinyan Wang, BoWen Li, Linfeng Zhang, Weinan E, Tong Zhu, Han Wang
Format: Article
Language:English
Published: American Association for the Advancement of Science (AAAS) 2025-01-01
Series:Research
Online Access:https://spj.science.org/doi/10.34133/research.0837
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