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2 results in Keywords: MLFF

Theoretical and Computational Chemistry

Comparison of Machine-Learning and Classical Force Fields in Simulating the Solvation of Small Organic Molecules in Acetonitrile

Sangni Xun, Fang Liu

Version 2 posted 01 November 2023

644

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Organic Chemistry

A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies

Dong Zhou, Imanuel Bier, Biswajit Santra, Leif Jacobson, Chuanjie Wu, Adiran Suarez, Barbara Almaguer, Peter Skrdla, Paul Devine, Haoyu Yu, Robert Abel, Richard Friesner, Lingle Wang

Version 2 posted 12 August 2024

1,243

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