SchNet: A continuous-filter convolutional neural network for modeling quantum interactions

26 June 2017

Kristof T. Schütt

Pieter-Jan Kindermans

Huziel Enoc Sauceda Felix

Papers citing "SchNet: A continuous-filter convolutional neural network for modeling quantum interactions"

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Title
Investigating how ReLU-networks encode symmetries Georg Bökman Fredrik Kahl 29 6 0 26 May 2023
A Score-Based Model for Learning Neural Wavefunctions Xuan Zhang Shenglong Xu Shuiwang Ji DiffM 31 1 0 25 May 2023
HybridNet: Dual-Branch Fusion of Geometrical and Topological Views for VLSI Congestion Prediction Yuxiang Zhao Zhuomin Chai Yibo Lin Runsheng Wang Ru Huang 13 4 0 07 May 2023
An Exploration of Conditioning Methods in Graph Neural Networks Yeskendir Koishekenov Erik J. Bekkers AI4CE 45 3 0 03 May 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 27 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 34 55 0 28 Apr 2023
An Equivariant Generative Framework for Molecular Graph-Structure Co-Design Zaixin Zhang Qi Liu Cheekong Lee Chang-Yu Hsieh Enhong Chen 19 18 0 12 Apr 2023
SELFormer: Molecular Representation Learning via SELFIES Language Models Atakan Yüksel Erva Ulusoy Atabey Ünlü Tunca Dogan 27 55 0 10 Apr 2023
Learning Energy-Based Representations of Quantum Many-Body States Abhijith Jayakumar Marc Vuffray A. Lokhov AI4CE 32 3 0 08 Apr 2023
On the Relationships between Graph Neural Networks for the Simulation of Physical Systems and Classical Numerical Methods Artur P. Toshev Ludger Paehler A. Panizza Nikolaus A. Adams AI4CE PINN 19 5 0 31 Mar 2023
Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials Yuyang Wang Chang Xu Zijie Li A. Farimani AAML AI4CE 27 21 0 03 Mar 2023
Connectivity Optimized Nested Graph Networks for Crystal Structures R. Ruff Patrick Reiser Jan Stuhmer Pascal Friederich GNN 28 11 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
Complete Neural Networks for Complete Euclidean Graphs Snir Hordan Tal Amir S. Gortler Nadav Dym 3DPC 31 5 0 31 Jan 2023
Graph Scattering beyond Wavelet Shackles Christian Koke Gitta Kutyniok 24 4 0 26 Jan 2023
Dynamic Molecular Graph-based Implementation for Biophysical Properties Prediction C. Knutson G. Panapitiya R. Varikoti Neeraj Kumar AI4CE 31 0 0 20 Dec 2022
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls Stephan Thaler Gregor Doehner Julija Zavadlav 35 21 0 15 Dec 2022
Implicit Convolutional Kernels for Steerable CNNs Maksim Zhdanov Nico Hoffmann Gabriele Cesa 36 6 0 12 Dec 2022
SchNetPack 2.0: A neural network toolbox for atomistic machine learning Kristof T. Schütt Stefaan S. P. Hessmann Niklas W. A. Gebauer Jonas Lederer M. Gastegger 25 59 0 11 Dec 2022
Integration of Pre-trained Protein Language Models into Geometric Deep Learning Networks Fang Wu Yujun Tao Dragomir R. Radev Jinbo Xu Stan Z. Li AI4CE 33 32 0 07 Dec 2022
Convolution, aggregation and attention based deep neural networks for accelerating simulations in mechanics Saurabh Deshpande Raúl I. Sosa Stéphane P. A. Bordas J. Lengiewicz AI4CE 36 18 0 01 Dec 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 35 44 0 29 Nov 2022
Synthetic data enable experiments in atomistic machine learning John L A Gardner Z. Beaulieu Volker L. Deringer 37 6 0 29 Nov 2022
Supervised Pretraining for Molecular Force Fields and Properties Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 28 8 0 23 Nov 2022
Fast Uncertainty Estimates in Deep Learning Interatomic Potentials Albert J. W. Zhu Simon L. Batzner Albert Musaelian Boris Kozinsky 22 45 0 17 Nov 2022
ParticleGrid: Enabling Deep Learning using 3D Representation of Materials Shehtab Zaman E. Ferguson Cécile Pereira D. Akhiyarov Mauricio Araya-Polo Kenneth Chiu DiffM AI4CE 26 2 0 15 Nov 2022
Equivariant Networks for Crystal Structures Sekouba Kaba Siamak Ravanbakhsh AI4CE 48 23 0 15 Nov 2022
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks Ryien Hosseini F. Simini Austin R. Clyde A. Ramanathan 21 5 0 04 Nov 2022
Materials Property Prediction with Uncertainty Quantification: A Benchmark Study Daniel Varivoda Rongzhi Dong Sadman Sadeed Omee Jianjun Hu AI4CE 28 20 0 04 Nov 2022
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning Austin O. Atsango N. Diamant Ziqing Lu Tommaso Biancalani Gabriele Scalia Kangway V Chuang 30 2 0 03 Nov 2022
A Continuous Convolutional Trainable Filter for Modelling Unstructured Data Dario Coscia L. Meneghetti N. Demo G. Stabile G. Rozza 16 8 0 24 Oct 2022
Theoretical Guarantees for Permutation-Equivariant Quantum Neural Networks Louis Schatzki Martín Larocca Quynh T. Nguyen F. Sauvage M. Cerezo 39 85 0 18 Oct 2022
PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction Yuancheng Sun Yimeng Chen Weizhi Ma Wenhao Huang Kang Liu Zhiming Ma Wei-Ying Ma Yanyan Lan 23 7 0 18 Oct 2022
Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties Zeren Shui Daniel S. Karls Mingjian Wen Ilia Nikiforov E. Tadmor George Karypis 46 7 0 14 Oct 2022
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations Xiang Fu Zhenghao Wu Wujie Wang T. Xie S. Keten Rafael Gómez-Bombarelli Tommi Jaakkola 32 138 0 13 Oct 2022
S4ND: Modeling Images and Videos as Multidimensional Signals Using State Spaces Eric N. D. Nguyen Karan Goel Albert Gu Gordon W. Downs Preey Shah Tri Dao S. Baccus Christopher Ré VLM 22 39 0 12 Oct 2022
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials Cas van der Oord Matthias Sachs D. P. Kovács Christoph Ortner Gábor Csányi 46 64 0 09 Oct 2022
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 142 412 0 04 Oct 2022
Learned Force Fields Are Ready For Ground State Catalyst Discovery Michael Schaarschmidt M. Rivière A. Ganose J. Spencer Alex Gaunt J. Kirkpatrick Simon Axelrod Peter W. Battaglia Jonathan Godwin 29 10 0 26 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
Exact conservation laws for neural network integrators of dynamical systems E. Müller PINN 41 12 0 23 Sep 2022
Interpreting the Mechanism of Synergism for Drug Combinations Using Attention-Based Hierarchical Graph Pooling Zehao Dong Heming Zhang Yixin Chen Philip R. O. Payne Fuhai Li GNN 46 16 0 19 Sep 2022
MDM: Molecular Diffusion Model for 3D Molecule Generation Lei Huang Hengtong Zhang Tingyang Xu Ka-Chun Wong DiffM 23 81 0 13 Sep 2022
Unified 2D and 3D Pre-Training of Molecular Representations Jinhua Zhu Yingce Xia Lijun Wu Shufang Xie Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 57 67 0 14 Jul 2022
Cluster Generation via Deep Energy-Based Model A. Y. Artsukevich S. Lepeshkin 29 0 0 17 Jun 2022
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts Richard Tran Janice Lan Muhammed Shuaibi Brandon M. Wood Siddharth Goyal ... Jehad Abed Oleksandr Voznyy Edward H. Sargent Zachary W. Ulissi C. L. Zitnick 36 174 0 17 Jun 2022
Approximate Equivariance SO(3) Needlet Convolution Kai Yi Jialin Chen Yu Guang Wang Bingxin Zhou Pietro Lio Yanan Fan J. Hamann 18 4 0 17 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 47 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 47 442 0 15 Jun 2022
Towards a General Purpose CNN for Long Range Dependencies in $N$ D David W. Romero David M. Knigge Albert Gu Erik J. Bekkers E. Gavves Jakub M. Tomczak Mark Hoogendoorn 24 19 0 07 Jun 2022