Derivative-free tree optimization for complex systems

1 code implementation • 5 Apr 2024 • Ye Wei, Bo Peng, Ruiwen Xie, Yangtao Chen, Yu Qin, Peng Wen, Stefan Bauer, Po-Yen Tung

Our method demonstrates wide applicability to a wide range of real-world complex systems spanning materials, physics, and biology, considerably outperforming state-of-the-art algorithms.

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