Equivariant Flows: Exact Likelihood Generative Learning for Symmetric Densities

3 June 2020

Frank Noé

Papers citing "Equivariant Flows: Exact Likelihood Generative Learning for Symmetric Densities"

50 / 53 papers shown

Title
Energy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework Without Data Maximilian Stupp P. S. Koutsourelakis 40 0 0 29 Apr 2025
Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching Aaron J. Havens Benjamin Kurt Miller Bing Yan Carles Domingo-Enrich Anuroop Sriram ... Brandon Amos Brian Karrer Xiang Fu Guan-Horng Liu Ricky T. Q. Chen DiffM 50 0 0 16 Apr 2025
Learning with Exact Invariances in Polynomial Time Ashkan Soleymani B. Tahmasebi Stefanie Jegelka P. Jaillet 78 0 0 27 Feb 2025
Structure Language Models for Protein Conformation Generation Jiarui Lu Xiaoyin Chen Stephen Zhewen Lu Chence Shi Hongyu Guo Yoshua Bengio J. Tang DiffM 39 2 0 24 Oct 2024
Training Neural Samplers with Reverse Diffusive KL Divergence Jiajun He Wenlin Chen Mingtian Zhang David Barber José Miguel Hernández-Lobato DiffM 37 4 0 16 Oct 2024
SE(3)-Hyena Operator for Scalable Equivariant Learning Artem Moskalev Mangal Prakash Rui Liao Tommaso Mansi 49 2 0 01 Jul 2024
Neural Approximate Mirror Maps for Constrained Diffusion Models Berthy T. Feng Ricardo Baptista Katherine L. Bouman MedIm DiffM 48 3 0 18 Jun 2024
Physics-Aware Neural Implicit Solvers for multiscale, parametric PDEs with applications in heterogeneous media Matthaios Chatzopoulos P. Koutsourelakis AI4CE 39 3 0 29 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
Probabilistic Forecasting of Irregular Time Series via Conditional Flows Vijaya Krishna Yalavarthi Randolf Scholz Stefan Born Lars Schmidt-Thieme AI4TS 35 0 0 09 Feb 2024
Iterated Denoising Energy Matching for Sampling from Boltzmann Densities Tara Akhound-Sadegh Jarrid Rector-Brooks A. Bose Sarthak Mittal Pablo Lemos ... Siamak Ravanbakhsh Gauthier Gidel Yoshua Bengio Nikolay Malkin Alexander Tong DiffM 40 41 0 09 Feb 2024
SE(3) Equivariant Augmented Coupling Flows Laurence I. Midgley Vincent Stimper Javier Antorán Emile Mathieu Bernhard Schölkopf José Miguel Hernández-Lobato 38 22 0 20 Aug 2023
Implicit Transfer Operator Learning: Multiple Time-Resolution Surrogates for Molecular Dynamics M. Schreiner Ole Winther Simon Olsson OOD AI4CE 41 13 0 29 May 2023
Equivariant Neural Simulators for Stochastic Spatiotemporal Dynamics Koen Minartz Y. Poels Simon Koop Vlado Menkovski 30 5 0 23 May 2023
Statistical Guarantees of Group-Invariant GANs Ziyu Chen M. Katsoulakis Luc Rey-Bellet Wei-wei Zhu 45 2 0 22 May 2023
Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation Han Huang Leilei Sun Bowen Du Weifeng Lv DiffM 26 16 0 21 May 2023
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model Chenru Duan Yuanqi Du Haojun Jia Heather J. Kulik DiffM 29 46 0 12 Apr 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 54 141 0 11 Apr 2023
A new perspective on building efficient and expressive 3D equivariant graph neural networks Weitao Du Yuanqi Du Limei Wang Dieqiao Feng Guifeng Wang Shuiwang Ji Carla P. Gomes Zhixin Ma AI4CE 32 33 0 07 Apr 2023
Neural Diffeomorphic Non-uniform B-spline Flows S. Hong S. Chun 32 1 0 07 Apr 2023
Graph Representation Learning for Interactive Biomolecule Systems Xinye Xiong Bingxin Zhou Yu Guang Wang AI4CE GNN 41 0 0 05 Apr 2023
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction Jiaqi Guan Wesley Wei Qian Xingang Peng Yufeng Su Jian-wei Peng Jianzhu Ma DiffM 31 162 0 06 Mar 2023
Rigid Body Flows for Sampling Molecular Crystal Structures Jonas Köhler Michele Invernizzi P. D. Haan Frank Noé AI4CE 39 27 0 26 Jan 2023
Waveflow: Enforcing boundary conditions in smooth normalizing flows with application to fermionic wave functions Luca Thiede Chong Sun A. Aspuru‐Guzik 26 1 0 27 Nov 2022
DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding Haitao Lin Yufei Huang Odin Zhang Siqi Ma Meng Liu X. Li Lirong Wu Shuiwang Ji Tingjun Hou Stan Z. Li DiffM 26 60 0 21 Nov 2022
Grassmann Manifold Flows for Stable Shape Generation Ryoma Yataka Kazuki Hirashima Masashi Shiraishi 27 1 0 05 Nov 2022
Deformations of Boltzmann Distributions Bálint Máté Franccois Fleuret OT 28 2 0 25 Oct 2022
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lió Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 42 195 0 24 Oct 2022
Theoretical Guarantees for Permutation-Equivariant Quantum Neural Networks Louis Schatzki Martín Larocca Quynh T. Nguyen F. Sauvage M. Cerezo 39 84 0 18 Oct 2022
A tradeoff between universality of equivariant models and learnability of symmetries Vasco Portilheiro 35 2 0 17 Oct 2022
Protein Sequence and Structure Co-Design with Equivariant Translation Chence Shi Chuanrui Wang Jiarui Lu Bozitao Zhong Jian Tang DiffM 30 47 0 17 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 64 0 30 Sep 2022
MDM: Molecular Diffusion Model for 3D Molecule Generation Lei Huang Hengtong Zhang Tingyang Xu Ka-Chun Wong DiffM 20 81 0 13 Sep 2022
Learning Lattice Quantum Field Theories with Equivariant Continuous Flows Mathis Gerdes P. D. Haan Corrado Rainone Roberto Bondesan Miranda C. N. Cheng AI4CE 16 40 0 01 Jul 2022
Path-Gradient Estimators for Continuous Normalizing Flows Lorenz Vaitl K. Nicoli Shinichi Nakajima Pan Kessel 24 13 0 17 Jun 2022
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations Oliver T. Unke M. Stohr Stefan Ganscha Thomas Unterthiner Hartmut Maennel ... Daniel Ahlin M. Gastegger L. M. Sandonas A. Tkatchenko Klaus-Robert Muller AI4CE 40 18 0 17 May 2022
DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations Fang Wu Stan Z. Li DiffM 29 31 0 19 Apr 2022
TO-FLOW: Efficient Continuous Normalizing Flows with Temporal Optimization adjoint with Moving Speed Shian Du Yihong Luo Wei Chen Jian Xu Delu Zeng 26 7 0 19 Mar 2022
Symmetry-Based Representations for Artificial and Biological General Intelligence I. Higgins S. Racanière Danilo Jimenez Rezende AI4CE 31 44 0 17 Mar 2022
Semi-Discrete Normalizing Flows through Differentiable Tessellation Ricky T. Q. Chen Brandon Amos Maximilian Nickel 32 10 0 14 Mar 2022
A Survey on Deep Graph Generation: Methods and Applications Yanqiao Zhu Yuanqi Du Yinkai Wang Yichen Xu Jieyu Zhang Qiang Liu Shu Wu 3DV GNN 31 67 0 13 Mar 2022
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation Minkai Xu Lantao Yu Yang Song Chence Shi Stefano Ermon Jian Tang BDL DiffM 26 496 0 06 Mar 2022
Unsupervised Learning of Group Invariant and Equivariant Representations R. Winter Marco Bertolini Tuan Le Frank Noé Djork-Arné Clevert 25 40 0 15 Feb 2022
Neural Flows: Efficient Alternative to Neural ODEs Marin Bilovs Johanna Sommer Syama Sundar Rangapuram Tim Januschowski Stephan Günnemann AI4TS 18 70 0 25 Oct 2021
Scaling Up Machine Learning For Quantum Field Theory with Equivariant Continuous Flows P. D. Haan Corrado Rainone Miranda C. N. Cheng Roberto Bondesan AI4CE 11 35 0 06 Oct 2021
Top-N: Equivariant set and graph generation without exchangeability Clément Vignac P. Frossard BDL 71 34 0 05 Oct 2021
Inverse design of 3d molecular structures with conditional generative neural networks Niklas W. A. Gebauer M. Gastegger Stefaan S. P. Hessmann Klaus-Robert Muller Kristof T. Schütt AI4CE 192 166 0 10 Sep 2021
Deep Generative Modeling for Protein Design Alexey Strokach Philip M. Kim AI4CE 179 90 0 31 Aug 2021
Data efficiency in graph networks through equivariance Francesco Farina E. Slade 13 1 0 25 Jun 2021
Particle Cloud Generation with Message Passing Generative Adversarial Networks Raghav Kansal Javier Mauricio Duarte Haoran Su B. Orzari T. Tomei M. Pierini M. Touranakou J. Vlimant Dimitrios Gunopulos 27 75 0 22 Jun 2021