Genetic algorithms are strong baselines for molecule generation

Genetic algorithms are strong baselines for molecule generation

13 October 2023

José Miguel Hernández-Lobato

Papers citing "Genetic algorithms are strong baselines for molecule generation"

16 / 16 papers shown

Title
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization Hyeon-Seob Kim Minsu Kim Sanghyeok Choi Jinkyoo Park 31 3 0 31 Dec 2024
Molecule Generation with Fragment Retrieval Augmentation Seul Lee Karsten Kreis Srimukh Prasad Veccham Meng Liu Danny Reidenbach Saee Paliwal Arash Vahdat Weili Nie VLM 68 1 0 18 Nov 2024
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability Nina Gubina Andrei Dmitrenko Gleb Solovev Lyubov Yamshchikova Oleg Petrov Ivan Lebedev N. Serov Grigorii Kirgizov Nikolay Nikitin Vladimir Vinogradov 16 0 0 22 Oct 2024
Generative Artificial Intelligence for Navigating Synthesizable Chemical Space Wenhao Gao Shitong Luo Connor W. Coley 13 5 0 04 Oct 2024
What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much? Rafał Karczewski Samuel Kaski Markus Heinonen Vikas K. Garg 30 0 0 12 Aug 2024
Diagnosing and fixing common problems in Bayesian optimization for molecule design Austin Tripp José Miguel Hernández-Lobato 24 1 0 11 Jun 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
A survey and benchmark of high-dimensional Bayesian optimization of discrete sequences Miguel González Duque Richard Michael Simon Bartels Yevgen Zainchkovskyy Søren Hauberg Wouter Boomsma 21 4 0 07 Jun 2024
Using GNN property predictors as molecule generators Felix Therrien Edward H. Sargent Oleksandr Voznyy 27 1 0 05 Jun 2024
Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation Jeff Guo Philippe Schwaller Mamba 37 7 0 27 May 2024
Gradient-based Design of Computational Granular Crystals Atoosa Parsa C. O’Hern Rebecca Kramer‐Bottiglio Josh Bongard 20 1 0 07 Apr 2024
Domain-Agnostic Molecular Generation with Chemical Feedback Yin Fang Ningyu Zhang Zhuo Chen Lingbing Guo Xiaohui Fan Huajun Chen 28 11 0 26 Jan 2023
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 157 185 0 01 Feb 2021
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 1,329 0 12 Feb 2018