GuacaMol: Benchmarking Models for De Novo Molecular Design

22 November 2018

Papers citing "GuacaMol: Benchmarking Models for De Novo Molecular Design"

27 / 27 papers shown

Title
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks Xinyu Wang Jinbo Bi Minghu Song CLL 60 0 0 01 May 2025
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation Mohit Pandey G. Subbaraj Artem Cherkasov Martin Ester Emmanuel Bengio AI4CE 57 1 0 08 Mar 2025
The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out Rıza Özçelik F. Grisoni 36 0 0 24 Dec 2024
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 49 1 0 03 Nov 2024
A Bayesian Flow Network Framework for Chemistry Tasks Nianze Tao Minori Abe BDL 27 2 0 28 Jul 2024
Active learning for affinity prediction of antibodies Alexandra Gessner Sebastian W. Ober Owen Vickery Dino Oglic Talip Uçar AI4CE 19 4 0 11 Jun 2024
Cometh: A continuous-time discrete-state graph diffusion model Antoine Siraudin Fragkiskos D. Malliaros Christopher Morris 29 3 0 10 Jun 2024
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate? Kangyu Zheng Yingzhou Lu Zaixi Zhang Zhongwei Wan Yao Ma Marinka Zitnik Tianfan Fu ELM 24 6 0 04 Jun 2024
Discrete-state Continuous-time Diffusion for Graph Generation Zhe Xu Ruizhong Qiu Yuzhong Chen Huiyuan Chen Xiran Fan Menghai Pan Zhichen Zeng Mahashweta Das Hanghang Tong 27 8 0 19 May 2024
GP-MoLFormer: A Foundation Model For Molecular Generation Jerret Ross Brian M. Belgodere Samuel C. Hoffman Vijil Chenthamarakshan Youssef Mroueh Payel Das Payel Das 31 4 0 04 Apr 2024
Genetic algorithms are strong baselines for molecule generation Austin Tripp José Miguel Hernández-Lobato 22 16 0 13 Oct 2023
Language models in molecular discovery Chaoqi Wang Yibo Jiang Chenghao Yang Han Liu Yuxin Chen 14 7 0 28 Sep 2023
ChiENN: Embracing Molecular Chirality with Graph Neural Networks Piotr Gaiñski Michał Koziarski Jacek Tabor Marek Śmieja GNN 24 3 0 05 Jul 2023
SELFormer: Molecular Representation Learning via SELFIES Language Models Atakan Yüksel Erva Ulusoy Atabey Ünlü Tunca Dogan 17 54 0 10 Apr 2023
Improving Small Molecule Generation using Mutual Information Machine Daniel A. Reidenbach M. Livne Rajesh Ilango M. Gill Johnny Israeli 13 14 0 18 Aug 2022
Chemical transformer compression for accelerating both training and inference of molecular modeling Yi Yu K. Börjesson 8 0 0 16 May 2022
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design Yinan Huang Xing Peng Jianzhu Ma Muhan Zhang BDL 23 46 0 15 May 2022
AugLiChem: Data Augmentation Library of Chemical Structures for Machine Learning Rishikesh Magar Yuyang Wang Cooper Lorsung Chen Liang Hariharan Ramasubramanian Peiyuan Li A. Farimani 16 27 0 30 Nov 2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 11 32 0 08 Oct 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 19 258 0 18 Feb 2021
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design Cheng-Hao Liu Maksym Korablyov Stanislaw Jastrzebski Pawel Wlodarczyk-Pruszynski Yoshua Bengio Marwin H. S. Segler GNN 19 16 0 25 Nov 2020
Deep Learning in Protein Structural Modeling and Design Wenhao Gao S. Mahajan Jeremias Sulam Jeffrey J. Gray 21 159 0 16 Jul 2020
Autonomous discovery in the chemical sciences part II: Outlook Connor W. Coley Natalie S. Eyke K. Jensen 21 171 0 30 Mar 2020
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 167 628 0 29 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 181 878 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 208 1,205 0 12 Feb 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 37 75 0 16 Sep 2017