Crystal-GFN: sampling crystals with desirable properties and constraints

Crystal-GFN: sampling crystals with desirable properties and constraints

7 October 2023

Mila AI4Science

Alex Hernandez-Garcia

Alexandre Duval

Alexandra Volokhova

Yasmine Benabed

Michal Koziarski

Papers citing "Crystal-GFN: sampling crystals with desirable properties and constraints"

12 / 12 papers shown

Title
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models Daniel Levy Siba Smarak Panigrahi Sékou-Oumar Kaba Qiang Zhu Kin Long Kelvin Lee Mikhail Galkin Santiago Miret Siamak Ravanbakhsh 464 15 0 05 Feb 2025
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 97 4 0 26 Jun 2024
Diffusion probabilistic models enhance variational autoencoder for crystal structure generative modeling T. Pakornchote Natthaphon Choomphon-anomakhun Sorrjit Arrerut C. Atthapak S. Khamkaeo Thiparat Chotibut T. Bovornratanaraks DiffM 51 18 0 04 Aug 2023
GFlowNets for AI-Driven Scientific Discovery Moksh Jain T. Deleu Jason S. Hartford Cheng-Hao Liu Alex Hernandez-Garcia Yoshua Bengio AI4CE 74 52 0 01 Feb 2023
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation Minkai Xu Lantao Yu Yang Song Chence Shi Stefano Ermon Jian Tang BDL DiffM 146 513 0 06 Mar 2022
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
Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation Emmanuel Bengio Moksh Jain Maksym Korablyov Doina Precup Yoshua Bengio 96 328 0 08 Jun 2021
An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties Zekun Ren S. Tian Juhwan Noh Felipe Oviedo G. Xing ... Qianxiao Li Senthilnath Jayavelu K. Hippalgaonkar Yousung Jung Tonio Buonassisi AI4CE 73 137 0 15 May 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 168 437 0 26 Jan 2020
Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures Jordan Hoffmann Louis Maestrati Yoshihide Sawada Jian Tang Jean Michel D. Sellier Yoshua Bengio DiffM 3DV 74 67 0 03 Sep 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 121 208 0 02 Jun 2019
CrystalGAN: Learning to Discover Crystallographic Structures with Generative Adversarial Networks Asma Nouira Nataliya Sokolovska J. Crivello GAN 49 87 0 26 Oct 2018

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