Search Results for author: Yuxinxin Chen

Found 2 papers, 2 papers with code

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All-in-one foundational models learning across quantum chemical levels

2 code implementations • 18 Sep 2024 • Yuxinxin Chen, Pavlo O. Dral

Here we introduce the all-in-one (AIO) ANI model architecture based on multimodal learning which can learn an arbitrary number of QC levels.

All Cloud Computing +1

80
Paper
Code

MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows

1 code implementation • 31 Oct 2023 • Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou

MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows.

Cloud Computing Computational chemistry

80
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