Title
Towards Faster and More Compact Foundation Models for Molecular Property Prediction Yasir Ghunaim Andrés Villa Gergo Ignacz Gyorgy Szekely Motasem Alfarra Bernard Ghanem AI4CE 84 0 0 28 Apr 2025
The dark side of the forces: assessing non-conservative force models for atomistic machine learning Filippo Bigi Marcel F. Langer Michele Ceriotti AI4CE 91 6 0 16 Dec 2024
Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models Luis Barroso-Luque Muhammed Shuaibi Xiang Fu Brandon M. Wood Misko Dzamba Meng Gao Ammar Rizvi C. L. Zitnick Zachary W. Ulissi AI4CE PINN 24 16 0 16 Oct 2024
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design Amit Kadan Kevin Ryczko Erika Lloyd A. Roitberg Takeshi Yamazaki 85 0 0 20 May 2024
Unified machine learning tasks and datasets for enhancing renewable energy Arsam Aryandoust Thomas Rigoni Francesco di Stefano Anthony Patt 35 0 0 12 Nov 2023
Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions Janosh Riebesell Rhys E. A. Goodall Philipp Benner Chiang Yuan Bowen Deng A. Lee Anubhav Jain Kristin A. Persson OOD 24 33 0 28 Aug 2023
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules Haiyang Yu Meng Liu Youzhi Luo A. Strasser X. Qian Xiaoning Qian Shuiwang Ji 8 20 0 15 Jun 2023
Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning Xiangzhe Kong Wen-bing Huang Yang Liu 13 13 0 02 Jun 2023
Connectivity Optimized Nested Graph Networks for Crystal Structures R. Ruff Patrick Reiser Jan Stuhmer Pascal Friederich GNN 18 10 0 27 Feb 2023
Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs Saro Passaro C. L. Zitnick 3DPC 14 78 0 07 Feb 2023
GPS++: Reviving the Art of Message Passing for Molecular Property Prediction Dominic Masters Josef Dean Kerstin Klaser Zhiyi Li Sam Maddrell-Mander ... D. Beker Andrew Fitzgibbon Shenyang Huang Ladislav Rampášek Dominique Beaini 28 8 0 06 Feb 2023
The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science Santiago Miret Kin Long Kelvin Lee Carmelo Gonzales Marcel Nassar Matthew Spellings 27 19 0 31 Oct 2022
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 190 1,229 0 08 Jan 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 221 500 0 20 Oct 2020