Optimizing Molecules using Efficient Queries from Property Evaluations

Optimizing Molecules using Efficient Queries from Property Evaluations

3 November 2020

Samuel C. Hoffman

Vijil Chenthamarakshan

Kahini Wadhawan

Papers citing "Optimizing Molecules using Efficient Queries from Property Evaluations"

12 / 12 papers shown

Title
Artificial intelligence-driven antimicrobial peptide discovery Paulina Szymczak E. Szczurek 12 17 0 21 Aug 2023
Molecule optimization via multi-objective evolutionary in implicit chemical space Xin Xia Yansen Su Chunhou Zheng Xiangxiang Zeng 31 1 0 17 Dec 2022
An Empirical Evaluation of Zeroth-Order Optimization Methods on AI-driven Molecule Optimization Elvin Lo Pin-Yu Chen 26 0 0 27 Oct 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 21 67 0 13 Oct 2022
Improving Small Molecule Generation using Mutual Information Machine Daniel A. Reidenbach M. Livne Rajesh Ilango M. Gill Johnny Israeli 23 14 0 18 Aug 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 86 0 28 Mar 2022
Deep Extrapolation for Attribute-Enhanced Generation Alvin Chan Ali Madani Ben Krause Nikhil Naik 19 24 0 07 Jul 2021
A deep-learning view of chemical space designed to facilitate drug discovery P. Maragakis Hunter M. Nisonoff B. Cole D. Shaw 34 28 0 07 Feb 2020
Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation Ryan-Rhys Griffiths Alexander A. Aldrick Miguel García-Ortegón Vidhi R. Lalchand A. Lee 31 35 0 17 Oct 2019
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 194 633 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 203 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,338 0 12 Feb 2018