GeoTMI:Predicting quantum chemical property with easy-to-obtain geometry via positional denoising

28 March 2023

Papers citing "GeoTMI:Predicting quantum chemical property with easy-to-obtain geometry via positional denoising"

8 / 8 papers shown

Title
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra Liang Wang Shaozhen Liu Yu Rong Deli Zhao Qiang Liu Shu Wu Liang Wang MedIm 52 1 0 22 Feb 2025
Data-Error Scaling in Machine Learning on Natural Discrete Combinatorial Mutation-prone Sets: Case Studies on Peptides and Small Molecules Vanni Doffini O. A. von Lilienfeld Michael A. Nash 17 1 0 08 May 2024
Diffusion-based Generative AI for Exploring Transition States from 2D Molecular Graphs Seonghwan Kim Jeheon Woo Woo Youn Kim DiffM 12 25 0 20 Apr 2023
Spherical Channels for Modeling Atomic Interactions C. L. Zitnick Abhishek Das Adeesh Kolluru Janice Lan Muhammed Shuaibi Anuroop Sriram Zachary W. Ulissi Brandon M. Wood 67 48 0 29 Jun 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 73 142 0 23 Jun 2022
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 106 294 0 07 Oct 2021
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs Zhao Xu Youzhi Luo Xuan Zhang Xinyi Xu Yaochen Xie Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 33 39 0 30 Sep 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 202 370 0 20 Oct 2020