Title
SA-GAT-SR: Self-Adaptable Graph Attention Networks with Symbolic Regression for high-fidelity material property prediction Junchi Liu Ying Tang Sergei Tretiak Wenhui Duan Liujiang Zhou 126 0 0 01 May 2025
Graph-Aware Isomorphic Attention for Adaptive Dynamics in Transformers Markus J. Buehler AI4CE 99 3 0 04 Jan 2025
GraphXForm: Graph transformer for computer-aided molecular design Jonathan Pirnay Jan G. Rittig Alexander B. Wolf Martin Grohe Jakob Burger Alexander Mitsos D. G. Grimm AI4CE 114 1 0 03 Nov 2024
Construction and Application of Materials Knowledge Graph in Multidisciplinary Materials Science via Large Language Model Yanpeng Ye Jie Ren Shaozhou Wang Yuwei Wan Imran Razzak B. Hoex Haofen Wang Tong Xie Wenjie Zhang AI4CE 80 2 0 03 Apr 2024
PARMESAN: Parameter-Free Memory Search and Transduction for Dense Prediction Tasks Philip Matthias Winter M. Wimmer David Major Dimitrios Lenis Astrid Berg Theresa Neubauer Gaia Romana De Paolis Johannes Novotny Sophia Ulonska Katja Bühler 110 0 0 18 Mar 2024
Disentangled Condensation for Large-scale Graphs Zhenbang Xiao Shunyu Liu Yu Wang Tongya Zheng Mingli Song Mingli Song Tongya Zheng DD 217 6 0 18 Jan 2024
Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI Hunter Sturm Jonas Teufel Kaitlin A. Isfeld Pascal Friederich Rebecca Davis 38 2 0 03 Jun 2023
L2XGNN: Learning to Explain Graph Neural Networks G. Serra Mathias Niepert 48 7 0 28 Sep 2022
On scientific understanding with artificial intelligence Mario Krenn R. Pollice S. Guo Matteo Aldeghi Alba Cervera-Lierta ... Florian Hase A. Jinich AkshatKumar Nigam Zhenpeng Yao Alán Aspuru-Guzik 58 194 0 04 Apr 2022
SELFIES and the future of molecular string representations Mario Krenn Qianxiang Ai Senja Barthel Nessa Carson Angelo Frei ... Andrew Wang Andrew D. White Adamo Young Rose Yu A. Aspuru‐Guzik 65 155 0 31 Mar 2022
Generative Adversarial Networks Gilad Cohen Raja Giryes GAN 249 30,108 0 01 Mar 2022
MolNet: A Chemically Intuitive Graph Neural Network for Prediction of Molecular Properties Yeji Kim Yoonho Jeong Jihoo Kim E. Lee W. Kim I. Choi GNN 28 9 0 01 Feb 2022
FastFlows: Flow-Based Models for Molecular Graph Generation Nathan C. Frey V. Gadepally Bharath Ramsundar 42 12 0 28 Jan 2022
ML4CO: Is GCNN All You Need? Graph Convolutional Neural Networks Produce Strong Baselines For Combinatorial Optimization Problems, If Tuned and Trained Properly, on Appropriate Data Amin Banitalebi-Dehkordi Yong Zhang 73 6 0 22 Dec 2021
Simulation Intelligence: Towards a New Generation of Scientific Methods Alexander Lavin D. Krakauer Hector Zenil Justin Emile Gottschlich Tim Mattson ... A. Hanuka Manuela Veloso Samuel A. Assefa Stephan Zheng Avi Pfeffer 116 110 0 06 Dec 2021
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 237 247 0 12 Oct 2021
Geometric and Physical Quantities Improve E(3) Equivariant Message Passing Johannes Brandstetter Rob D. Hesselink Elise van der Pol Erik J. Bekkers Max Welling 80 242 0 06 Oct 2021
Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties Jigyasa Nigam M. J. Willatt Michele Ceriotti 35 58 0 24 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 65 52 0 10 Aug 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 70 299 0 26 Jul 2021
Edge Representation Learning with Hypergraphs Jaehyeong Jo Jinheon Baek Seul Lee Dongki Kim Minki Kang Sung Ju Hwang 53 64 0 30 Jun 2021
Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation Emmanuel Bengio Moksh Jain Maksym Korablyov Doina Precup Yoshua Bengio 94 327 0 08 Jun 2021
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles O. Ganea L. Pattanaik Connor W. Coley Regina Barzilay K. Jensen W. Green Tommi Jaakkola AI4CE 81 136 0 08 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 53 92 0 04 Jun 2021
GemNet: Universal Directional Graph Neural Networks for Molecules Johannes Klicpera Florian Becker Stephan Günnemann AI4CE 83 457 0 02 Jun 2021
How Attentive are Graph Attention Networks? Shaked Brody Uri Alon Eran Yahav GNN 92 1,071 0 30 May 2021
HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural Networks Ziyao Li Shuwen Yang Guojie Song Lingsheng Cai 44 21 0 08 May 2021
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 191 253 0 01 May 2021
Implementing graph neural networks with TensorFlow-Keras Patrick Reiser André Eberhard Pascal Friederich GNN 52 15 0 07 Mar 2021
Weisfeiler and Lehman Go Topological: Message Passing Simplicial Networks Cristian Bodnar Fabrizio Frasca Yu Guang Wang N. Otter Guido Montúfar Pietro Lio M. Bronstein 85 256 0 04 Mar 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 70 70 0 02 Mar 2021
Persistent Message Passing Heiko Strathmann M. Barekatain Charles Blundell Petar Velickovic 58 15 0 01 Mar 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 94 997 0 19 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 92 531 0 05 Feb 2021
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 275 1,293 0 08 Jan 2021
Symmetry-adapted graph neural networks for constructing molecular dynamics force fields Zun Wang Chong Wang Sibo Zhao Shiqiao Du Yong Xu B. Gu W. Duan AI4CE 76 14 0 08 Jan 2021
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules Johannes Klicpera Shankari Giri Johannes T. Margraf Stephan Günnemann 76 322 0 28 Nov 2020
Comparison of Atom Representations in Graph Neural Networks for Molecular Property Prediction Agnieszka Pocha Tomasz Danel Lukasz Maziarka GNN 41 7 0 23 Nov 2020
Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures Shuo-feng Zhang Yang Liu Lei Xie GNN 52 60 0 15 Nov 2020
RetroXpert: Decompose Retrosynthesis Prediction like a Chemist Chao-chao Yan Qianggang Ding P. Zhao Shuangjia Zheng Jinyu Yang Yang Yu Junzhou Huang 55 107 0 04 Nov 2020
Machine learning of solvent effects on molecular spectra and reactions M. Gastegger Kristof T. Schütt Klaus-Robert Muller AI4CE 43 61 0 28 Oct 2020
Scientific intuition inspired by machine learning generated hypotheses Pascal Friederich Mario Krenn Isaac Tamblyn Alán Aspuru-Guzik AI4CE 56 34 0 27 Oct 2020
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 248 527 0 20 Oct 2020
On the Universality of Rotation Equivariant Point Cloud Networks Nadav Dym Haggai Maron 3DPC 76 83 0 06 Oct 2020
Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Zeren Shui George Karypis 56 62 0 26 Sep 2020
Learning Graph Normalization for Graph Neural Networks Yihao Chen Xin Tang Xianbiao Qi Chun-Guang Li Rong Xiao AI4CE 104 49 0 24 Sep 2020
Orbital Graph Convolutional Neural Network for Material Property Prediction M. Karamad Rishikesh Magar Yuting Shi Samira Siahrostami I. Gates A. Farimani 36 85 0 14 Aug 2020
Coarse Graining Molecular Dynamics with Graph Neural Networks B. Husic N. Charron Dominik Lemm Jiang Wang Adria Pérez ... Yaoyi Chen Simon Olsson Gianni De Fabritiis Frank Noé C. Clementi AI4CE 71 160 0 22 Jul 2020
TUDataset: A collection of benchmark datasets for learning with graphs Christopher Morris Nils M. Kriege Franka Bause Kristian Kersting Petra Mutzel Marion Neumann 228 819 0 16 Jul 2020
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features Zhuoran Qiao Matthew Welborn Anima Anandkumar F. Manby Thomas F. Miller AI4CE 68 216 0 15 Jul 2020