OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features

15 July 2020

Papers citing "OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features"

50 / 59 papers shown

Title
Implicit Delta Learning of High Fidelity Neural Network Potentials Stephan Thaler Cristian Gabellini Nikhil Shenoy Prudencio Tossou AI4CE 80 0 0 08 Dec 2024
On the design space between molecular mechanics and machine learning force fields Yuanqing Wang Kenichiro Takaba Michael S. Chen Marcus Wieder Yuzhi Xu ... Kyunghyun Cho Joe G. Greener Peter K. Eastman Stefano Martiniani M. Tuckerman AI4CE 37 4 0 03 Sep 2024
A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics Shengchao Liu Weitao Du Yanjing Li Zhuoxinran Li Vignesh C. Bhethanabotla ... O. Yaghi C. Borgs A. Anandkumar Hongyu Guo J. Chayes AI4CE 32 4 0 26 Jan 2024
3DReact: Geometric deep learning for chemical reactions Puck van Gerwen K. Briling Charlotte Bunne Vignesh Ram Somnath Rubén Laplaza Andreas Krause C. Corminboeuf 3DV 34 6 0 13 Dec 2023
Deep Learning as a Method for Inversion of NMR Signals Julian B. B. Beckmann M. Mantle A. Sederman L. Gladden 13 1 0 22 Nov 2023
Electronic excited states from physically-constrained machine learning Edoardo Cignoni Divya Suman Jigyasa Nigam Lorenzo Cupellini B. Mennucci Michele Ceriotti 25 15 0 01 Nov 2023
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design Xiang Fu Tian Xie Andrew S. Rosen Tommi Jaakkola Jake A. Smith DiffM 34 9 0 16 Oct 2023
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information Taojie Kuang Yiming Ren Zhixiang Ren 23 7 0 28 Sep 2023
Deep learning probability flows and entropy production rates in active matter Nicholas M. Boffi Eric Vanden-Eijnden DiffM 22 17 0 22 Sep 2023
Distance-Restricted Folklore Weisfeiler-Leman GNNs with Provable Cycle Counting Power Junru Zhou Jiarui Feng Xiyuan Wang Muhan Zhang 19 8 0 10 Sep 2023
Rotation-Invariant Random Features Provide a Strong Baseline for Machine Learning on 3D Point Clouds O. Melia Eric Jonas Rebecca Willett OOD 3DPC 18 3 0 27 Jul 2023
EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations Yidong Liao Brandon M. Wood Abhishek Das Tess E. Smidt 24 131 0 21 Jun 2023
Uncertainty Estimation for Molecules: Desiderata and Methods Tom Wollschlager Nicholas Gao Bertrand Charpentier Mohamed Amine Ketata Stephan Günnemann 21 9 0 20 Jun 2023
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials Shengchao Liu Weitao Du Yanjing Li Zhuoxinran Li Zhiling Zheng ... Anima Anandkumar C. Borgs J. Chayes Hongyu Guo Jian Tang AI4CE 31 19 0 15 Jun 2023
Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian Haiyang Yu Zhao Xu X. Qian Xiaoning Qian Shuiwang Ji 37 24 0 08 Jun 2023
A Comprehensive Survey on Deep Graph Representation Learning Wei Ju Zheng Fang Yiyang Gu Zequn Liu Qingqing Long ... Jingyang Yuan Yusheng Zhao Yifan Wang Xiao Luo Ming Zhang GNN AI4TS 31 141 0 11 Apr 2023
Clarifying Trust of Materials Property Predictions using Neural Networks with Distribution-Specific Uncertainty Quantification Cameron J Gruich Varun Madhavan Yixin Wang B. Goldsmith 15 10 0 06 Feb 2023
Improved machine learning algorithm for predicting ground state properties Laura Lewis Hsin-Yuan Huang Viet-Trung Tran Sebastian Lehner R. Kueng J. Preskill AI4CE 28 43 0 30 Jan 2023
Machine Learning Coarse-Grained Potentials of Protein Thermodynamics Maciej Majewski Adriana Pérez Philipp Thölke Stefan Doerr N. Charron T. Giorgino B. Husic C. Clementi Frank Noé Gianni de Fabritiis AI4CE 8 70 0 14 Dec 2022
Boosting the Cycle Counting Power of Graph Neural Networks with I $^2$ -GNNs Yinan Huang Xingang Peng Jianzhu Ma Muhan Zhang 78 46 0 22 Oct 2022
Artificial Intelligence in Material Engineering: A review on applications of AI in Material Engineering Lipichanda Goswami Manoj Deka Mohendra Roy AI4CE 29 19 0 15 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 45 20 0 12 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
Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression Lixue Cheng Jiace Sun J. E. Deustua Vignesh C. Bhethanabotla Thomas F. Miller 9 6 0 17 Jul 2022
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 79 58 0 29 Jun 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 77 213 0 23 Jun 2022
DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials Wenfei Li Q. Ou Yixiao Chen Yunlv Cao Renxi Liu ... Chun Cai Xifan Wu Han Wang Mohan Chen Linfeng Zhang 9 8 0 21 Jun 2022
3D Graph Contrastive Learning for Molecular Property Prediction Kisung Moon Sunyoung Kwon 13 17 0 31 May 2022
Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning Jiace Sun Lixue Cheng Thomas F. Miller 10 2 0 31 May 2022
Sampling-free Inference for Ab-Initio Potential Energy Surface Networks Nicholas Gao Stephan Günnemann DiffM 30 18 0 30 May 2022
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space Lixue Cheng Jiace Sun Thomas F. Miller 22 13 0 21 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 25 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 25 27 0 18 Mar 2022
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials Philipp Thölke Gianni de Fabritiis AI4CE 27 184 0 05 Feb 2022
NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic Raimondas Galvelis Alejandro Varela-Rial Stefan Doerr R. Fino Peter K. Eastman T. Markland J. Chodera Gianni de Fabritiis 11 38 0 20 Jan 2022
Formula graph self-attention network for representation-domain independent materials discovery A. Ihalage Y. Hao OOD 17 15 0 14 Jan 2022
Directional Message Passing on Molecular Graphs via Synthetic Coordinates Johannes Klicpera Chandan Yeshwanth Stephan Günnemann 35 35 0 08 Nov 2021
Geometric Transformer for End-to-End Molecule Properties Prediction Yoni Choukroun Lior Wolf AI4CE ViT 17 16 0 26 Oct 2021
Nested Graph Neural Networks Muhan Zhang Pan Li 19 163 0 25 Oct 2021
Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions Nicholas Gao Stephan Günnemann 19 36 0 11 Oct 2021
Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process Jiace Sun Lixue Cheng Thomas F. Miller 18 3 0 20 Sep 2021
Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential Simon Axelrod E. Shakhnovich Rafael Gómez-Bombarelli 13 49 0 10 Aug 2021
Distributed Representations of Atoms and Materials for Machine Learning Luis M. Antunes R. Grau‐Crespo K. Butler AI4CE 8 26 0 30 Jul 2021
Predicting trajectory behaviour via machine-learned invariant manifolds Vladimír Krajvnák Shibabrat Naik Stephen Wiggins 14 5 0 21 Jul 2021
Provably efficient machine learning for quantum many-body problems Hsin-Yuan Huang R. Kueng Giacomo Torlai Victor V. Albert J. Preskill AI4CE 11 231 0 23 Jun 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 8 67 0 17 Jun 2021
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities Oliver T. Unke Mihail Bogojeski M. Gastegger Mario Geiger Tess E. Smidt Klaus-Robert Muller 17 86 0 04 Jun 2021
Materials Representation and Transfer Learning for Multi-Property Prediction Shufeng Kong D. Guevarra Carla P. Gomes J. Gregoire AI4CE 19 42 0 04 Jun 2021
GemNet: Universal Directional Graph Neural Networks for Molecules Johannes Klicpera Florian Becker Stephan Günnemann AI4CE 19 433 0 02 Jun 2021
Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting Stephan Thaler J. Zavadlav 13 66 0 02 Jun 2021