Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+

Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+

16 March 2023

Papers citing "Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+"

10 / 10 papers shown

Title
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems Yunyang Li Zaishuo Xia Lin Huang Xinran Wei Han Yang ... Zun Wang Chang-Shu Liu Jia Zhang Bin Shao Mark B. Gerstein 77 0 0 26 Feb 2025
Equivariant Masked Position Prediction for Efficient Molecular Representation Junyi An C. Qu Yun-Fei Shi XinHao Liu Qianwei Tang Fenglei Cao Yuan Qi 37 0 0 12 Feb 2025
Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design Boshen Zeng Sian Chen Xinxin Liu Changhong Chen Bin Deng Xiaoxu Wang Zhifeng Gao Yuzhi Zhang Weinan E Linfeng Zhang 13 1 0 08 Jul 2024
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers Md Shamim Hussain Mohammed J. Zaki D. Subramanian ViT 28 5 0 07 Feb 2024
Towards 3D Molecule-Text Interpretation in Language Models Sihang Li Zhiyuan Liu Yancheng Luo Xiang Wang Xiangnan He Kenji Kawaguchi Tat-Seng Chua Qi Tian AI4CE 33 42 0 25 Jan 2024
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 80 213 0 23 Jun 2022
Your Transformer May Not be as Powerful as You Expect Shengjie Luo Shanda Li Shuxin Zheng Tie-Yan Liu Liwei Wang Di He 52 50 0 26 May 2022
GRPE: Relative Positional Encoding for Graph Transformer Wonpyo Park Woonggi Chang Donggeon Lee Juntae Kim Seung-won Hwang 41 74 0 30 Jan 2022
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 117 302 0 07 Oct 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 226 503 0 20 Oct 2020