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20132024
most cited14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon

214 citations

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cs.LG2023★ 26 cited

EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment

Yuanqing Wang, Iván Pulido, Kenichiro Takaba +4

Atomic partial charges are crucial parameters in molecular dynamics (MD) simulation, dictating the electrostatic contributions to intermolecular energies, and thereby the potential…