Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules

28 November 2020

Stephan Günnemann

Papers citing "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules"

50 / 63 papers shown

Title
Uncertainty Quantification in Graph Neural Networks with Shallow Ensembles Tirtha Vinchurkar Kareem Abdelmaqsoud John R. Kitchin AI4CE 93 0 0 17 Apr 2025
Optimal Invariant Bases for Atomistic Machine Learning Alice Allen Emily Shinkle Roxana Bujack Nicholas Lubbers 37 0 0 30 Mar 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
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models Daniel Levy Siba Smarak Panigrahi Sékou-Oumar Kaba Qiang Zhu Kin Long Kelvin Lee Mikhail Galkin Santiago Miret Siamak Ravanbakhsh 201 11 0 05 Feb 2025
FastCHGNet: Training one Universal Interatomic Potential to 1.5 Hours with 32 GPUs Yuanchang Zhou Siyu Hu Chen Wang Lin-Wang Wang Guangming Tan Weile Jia AI4CE GNN 50 0 0 30 Dec 2024
Chemistry-Inspired Diffusion with Non-Differentiable Guidance Yuchen Shen Chenhao Zhang Sijie Fu Chenghui Zhou Newell Washburn Barnabás Póczos 50 0 0 09 Oct 2024
chemtrain: Learning Deep Potential Models via Automatic Differentiation and Statistical Physics Paul Fuchs Stephan Thaler Sebastien Röcken J. Zavadlav DiffM 70 6 0 28 Aug 2024
On the Expressive Power of Sparse Geometric MPNNs Yonatan Sverdlov Nadav Dym 42 1 0 02 Jul 2024
GeoMFormer: A General Architecture for Geometric Molecular Representation Learning Tianlang Chen Shengjie Luo Di He Shuxin Zheng Tie-Yan Liu Liwei Wang AI4CE 38 5 0 24 Jun 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 42 4 0 07 May 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 34 20 0 01 Mar 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
On the Completeness of Invariant Geometric Deep Learning Models Zian Li Xiyuan Wang Shijia Kang Muhan Zhang 33 2 0 07 Feb 2024
Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel Xuan Li Zhanke Zhou Jiangchao Yao Yu Rong Lu Zhang Bo Han 31 3 0 02 Nov 2023
Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction Han Qi Xinyang Geng Stefano Rando Iku Ohama Aviral Kumar Sergey Levine DiffM 42 2 0 16 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
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations Vaibhav Bihani Utkarsh Pratiush Sajid Mannan Tao Du Zhimin Chen Santiago Miret Matthieu Micoulaut M. Smedskjaer Sayan Ranu N. M. A. Krishnan 24 19 0 03 Oct 2023
Beyond MD17: the reactive xxMD dataset Zihan Pengmei Junyu Liu Yinan Shu 21 6 0 22 Aug 2023
Fractional Denoising for 3D Molecular Pre-training Shi Feng Yuyan Ni Yanyan Lan Zhiming Ma Wei-Ying Ma DiffM AI4CE 42 25 0 20 Jul 2023
Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning Xiangzhe Kong Wen-bing Huang Yang Liu 22 13 0 02 Jun 2023
3D Molecular Geometry Analysis with 2D Graphs Zhao Xu Yaochen Xie Youzhi Luo Xuan Zhang Xinyi Xu Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 19 1 0 01 May 2023
FAENet: Frame Averaging Equivariant GNN for Materials Modeling Alexandre Duval Victor Schmidt A. Garcia Santiago Miret Fragkiskos D. Malliaros Yoshua Bengio David Rolnick 29 54 0 28 Apr 2023
Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size Albert Musaelian A. Johansson Simon L. Batzner Boris Kozinsky 27 48 0 20 Apr 2023
GeoTMI:Predicting quantum chemical property with easy-to-obtain geometry via positional denoising Hyeonsu Kim Jeheon Woo Seonghwan Kim Seokhyun Moon Jun Hyeong Kim Woo Youn Kim AI4CE 33 6 0 28 Mar 2023
Geometric Deep Learning for Molecular Crystal Structure Prediction Michael Kilgour J. Rogal M. Tuckerman 13 16 0 17 Mar 2023
Connectivity Optimized Nested Graph Networks for Crystal Structures R. Ruff Patrick Reiser Jan Stuhmer Pascal Friederich GNN 26 10 0 27 Feb 2023
GraphVF: Controllable Protein-Specific 3D Molecule Generation with Variational Flow Fangce Sun Zhihao Zhan Hongyu Guo Ming Zhang Jian Tang 26 6 0 23 Feb 2023
Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs Saro Passaro C. L. Zitnick 3DPC 28 79 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
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls Stephan Thaler Gregor Doehner J. Zavadlav 27 21 0 15 Dec 2022
Implicit Convolutional Kernels for Steerable CNNs Maksim Zhdanov Nico Hoffmann Gabriele Cesa 29 5 0 12 Dec 2022
Capturing long-range interaction with reciprocal space neural network Hongyu Yu Liangliang Hong Shiyou Chen X. Gong Hongjun Xiang 27 11 0 30 Nov 2022
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 26 44 0 29 Nov 2022
Unifying O(3) Equivariant Neural Networks Design with Tensor-Network Formalism Zimu Li Zihan Pengmei Han Zheng Erik H. Thiede Junyu Liu Risi Kondor 27 2 0 14 Nov 2022
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 36 19 0 31 Oct 2022
Equivariant Energy-Guided SDE for Inverse Molecular Design Fan Bao Min Zhao Zhongkai Hao Pei‐Yun Li Chongxuan Li Jun Zhu DiffM 187 63 0 30 Sep 2022
Periodic Graph Transformers for Crystal Material Property Prediction Keqiang Yan Yi Liu Yu-Ching Lin Shuiwang Ji AI4TS 88 84 0 23 Sep 2022
Artificial Intelligence in Material Engineering: A review on applications of AI in Material Engineering Lipichanda Goswami Manoj Deka Mohendra Roy AI4CE 34 19 0 15 Sep 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 39 370 0 05 Aug 2022
Edge Direction-invariant Graph Neural Networks for Molecular Dipole Moments Prediction Yang Jeong Park GNN 20 1 0 26 Jun 2022
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs Limei Wang Yi Liu Yu-Ching Lin Hao Liu Shuiwang Ji GNN 38 89 0 17 Jun 2022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields Ilyes Batatia D. P. Kovács G. Simm Christoph Ortner Gábor Csányi 38 441 0 15 Jun 2022
Discovering and Explaining the Representation Bottleneck of Graph Neural Networks from Multi-order Interactions Fang Wu Siyuan Li Lirong Wu Dragomir R. Radev Stan Z. Li 27 2 0 15 May 2022
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets Johannes Gasteiger Muhammed Shuaibi Anuroop Sriram Stephan Günnemann Zachary W. Ulissi C. L. Zitnick Abhishek Das AI4TS MLAU 33 66 0 06 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 28 86 0 28 Mar 2022
Towards Training Billion Parameter Graph Neural Networks for Atomic Simulations Anuroop Sriram Abhishek Das Brandon M. Wood Siddharth Goyal C. L. Zitnick AI4CE 27 27 0 18 Mar 2022
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials Philipp Thölke Gianni de Fabritiis AI4CE 29 184 0 05 Feb 2022
Graph Neural Networks Accelerated Molecular Dynamics Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 18 53 0 06 Dec 2021
Geometric Transformer for End-to-End Molecule Properties Prediction Yoni Choukroun Lior Wolf AI4CE ViT 19 16 0 26 Oct 2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 21 32 0 08 Oct 2021