Scalable Autoregressive 3D Molecule Generation

20 May 2025

Papers citing "Scalable Autoregressive 3D Molecule Generation"

17 / 17 papers shown

Title
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials Chaitanya K. Joshi Xiang Fu Yi-Lun Liao Vahe Gharakhanyan Benjamin Kurt Miller Anuroop Sriram Zachary W. Ulissi DiffM 131 7 0 05 Mar 2025
Score-based 3D molecule generation with neural fields Matthieu Kirchmeyer Pedro H. O. Pinheiro Saeed Saremi DiffM 97 1 0 15 Jan 2025
Bio2Token: All-atom tokenization of any biomolecular structure with Mamba Andrew Liu Axel Elaldi Nathan Russell Olivia Viessmann Mamba 81 3 0 24 Oct 2024
Geometric Representation Condition Improves Equivariant Molecule Generation Zian Li Cai Zhou Xiyuan Wang Xingang Peng Muhan Zhang 55 2 0 04 Oct 2024
Transferable Boltzmann Generators Leon Klein Frank Noé 76 17 0 20 Jun 2024
Equivariant Flow Matching with Hybrid Probability Transport Yuxuan Song Jingjing Gong Minkai Xu Ziyao Cao Yanyan Lan Stefano Ermon Hao Zhou Wei-Ying Ma DiffM 55 51 0 12 Dec 2023
Small-scale proxies for large-scale Transformer training instabilities Mitchell Wortsman Peter J. Liu Lechao Xiao Katie Everett A. Alemi ... Jascha Narain Sohl-Dickstein Kelvin Xu Jaehoon Lee Justin Gilmer Simon Kornblith 63 94 0 25 Sep 2023
DPM-Solver: A Fast ODE Solver for Diffusion Probabilistic Model Sampling in Around 10 Steps Cheng Lu Yuhao Zhou Fan Bao Jianfei Chen Chongxuan Li Jun Zhu DiffM 167 1,394 0 02 Jun 2022
Transformer Language Models without Positional Encodings Still Learn Positional Information Adi Haviv Ori Ram Ofir Press Peter Izsak Omer Levy 55 121 0 30 Mar 2022
Chain-of-Thought Prompting Elicits Reasoning in Large Language Models Jason W. Wei Xuezhi Wang Dale Schuurmans Maarten Bosma Brian Ichter F. Xia Ed H. Chi Quoc Le Denny Zhou LM&Ro LRM AI4CE ReLM 616 9,009 0 28 Jan 2022
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 71 997 0 19 Feb 2021
Score-Based Generative Modeling through Stochastic Differential Equations Yang Song Jascha Narain Sohl-Dickstein Diederik P. Kingma Abhishek Kumar Stefano Ermon Ben Poole DiffM SyDa 279 6,293 0 26 Nov 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 59 214 0 09 Jun 2020
PyTorch: An Imperative Style, High-Performance Deep Learning Library Adam Paszke Sam Gross Francisco Massa Adam Lerer James Bradbury ... Sasank Chilamkurthy Benoit Steiner Lu Fang Junjie Bai Soumith Chintala ODL 317 42,038 0 03 Dec 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 92 204 0 02 Jun 2019
Neural Ordinary Differential Equations T. Chen Yulia Rubanova J. Bettencourt David Duvenaud AI4CE 281 5,024 0 19 Jun 2018
Attention Is All You Need Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 524 129,831 0 12 Jun 2017