Title
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 38 16 0 16 Oct 2024
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From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction Nima Shoghi Adeesh Kolluru John R. Kitchin Zachary W. Ulissi C. L. Zitnick Brandon M. Wood AI4CE 24 32 0 25 Oct 2023
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions Alvaro Carbonero Alexandre Duval Victor Schmidt Santiago Miret Alex Hernandez-Garcia Yoshua Bengio David Rolnick 32 0 0 10 Oct 2023
FAENet: Frame Averaging Equivariant GNN for Materials Modeling Alexandre Duval Victor Schmidt A. Garcia Santiago Miret Fragkiskos D. Malliaros Yoshua Bengio David Rolnick 31 54 0 28 Apr 2023
Computational modeling of semantic change Nina Tahmasebi Haim Dubossarsky 31 6 0 13 Apr 2023
Distributional GFlowNets with Quantile Flows Dinghuai Zhang L. Pan Ricky T. Q. Chen Aaron Courville Yoshua Bengio 29 25 0 11 Feb 2023
Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs Saro Passaro C. L. Zitnick 3DPC 31 79 0 07 Feb 2023
AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials Janice Lan Aini Palizhati Muhammed Shuaibi Brandon M. Wood Brook Wander Abhishek Das M. Uyttendaele C. L. Zitnick Zachary W. Ulissi 29 44 0 29 Nov 2022
Towards Training Billion Parameter Graph Neural Networks for Atomic Simulations Anuroop Sriram Abhishek Das Brandon M. Wood Siddharth Goyal C. L. Zitnick AI4CE 30 27 0 18 Mar 2022
Benchmarking Graphormer on Large-Scale Molecular Modeling Datasets Yu Shi Shuxin Zheng Guolin Ke Yifei Shen Jiacheng You Jiyan He Shengjie Luo Chang-Shu Liu Di He Tie-Yan Liu AI4CE 42 65 0 09 Mar 2022
Geometric and Physical Quantities Improve E(3) Equivariant Message Passing Johannes Brandstetter Rob D. Hesselink Elise van der Pol Erik J. Bekkers Max Welling 17 229 0 06 Oct 2021
Rotation Invariant Graph Neural Networks using Spin Convolutions Muhammed Shuaibi Adeesh Kolluru Abhishek Das Aditya Grover Anuroop Sriram Zachary W. Ulissi C. L. Zitnick AI4CE 27 67 0 17 Jun 2021
ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations Weihua Hu Muhammed Shuaibi Abhishek Das Siddharth Goyal Anuroop Sriram J. Leskovec Devi Parikh C. L. Zitnick GNN AI4CE 44 67 0 02 Mar 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 229 503 0 20 Oct 2020