no code implementations • 6 Dec 2023 • Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Sasha Shysheya, Jonathan Crabbé, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Ryota Tomioka, Tian Xie
We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset.
no code implementations • 6 Dec 2023 • Yiwen Zheng, Prakash Thakolkaran, Jake A. Smith, Ziheng Lu, Shuxin Zheng, Bichlien H. Nguyen, Siddhant Kumar, Aniruddh Vashisth
Vitrimer is a new class of sustainable polymers with the ability of self-healing through rearrangement of dynamic covalent adaptive networks.
1 code implementation • 23 Oct 2023 • Han Zhang, Xiaofan Gui, Shun Zheng, Ziheng Lu, Yuqi Li, Jiang Bian
Battery degradation remains a pivotal concern in the energy storage domain, with machine learning emerging as a potent tool to drive forward insights and solutions.
no code implementations • 8 Oct 2023 • Han Zhang, Yuqi Li, Shun Zheng, Ziheng Lu, Xiaofan Gui, Wei Xu, Jiang Bian
Here we introduce a universal deep learning approach that is capable of accommodating various aging conditions and facilitating effective learning under low-resource conditions by leveraging data from rich conditions.
no code implementations • 28 Sep 2023 • He Zhang, Siyuan Liu, Jiacheng You, Chang Liu, Shuxin Zheng, Ziheng Lu, Tong Wang, Nanning Zheng, Bin Shao
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research.
no code implementations • 8 Jun 2023 • Shuxin Zheng, Jiyan He, Chang Liu, Yu Shi, Ziheng Lu, Weitao Feng, Fusong Ju, Jiaxi Wang, Jianwei Zhu, Yaosen Min, He Zhang, Shidi Tang, Hongxia Hao, Peiran Jin, Chi Chen, Frank Noé, Haiguang Liu, Tie-Yan Liu
In this paper, we introduce a novel deep learning framework, called Distributional Graphormer (DiG), in an attempt to predict the equilibrium distribution of molecular systems.