Computer-Aided Multi-Objective Optimization in Small Molecule Discovery

13 October 2022

Papers citing "Computer-Aided Multi-Objective Optimization in Small Molecule Discovery"

20 / 20 papers shown

Title
InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization Yifan Niu Ziqi Gao Tingyang Xu Yang Liu Yatao Bian Yu Rong Junzhou Huang Jia Li 70 0 0 03 Mar 2025
Molecule Generation for Target Protein Binding with Hierarchical Consistency Diffusion Model G. Li Chenran Jiang Ziqi Gao Yu Liu Chenyang Liu Jiean Chen Yong Huang Jia Li 46 0 0 02 Mar 2025
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction Alex G. C. de Sá David B. Ascher 34 0 0 22 Feb 2025
Bayesian Optimization with Preference Exploration by Monotonic Neural Network Ensemble Hanyang Wang Juergen Branke Matthias Poloczek 99 0 0 30 Jan 2025
Constrained Multi-objective Bayesian Optimization through Optimistic Constraints Estimation Diantong Li Fengxue Zhang Chong Liu Yuxin Chen 146 0 0 06 Nov 2024
TCR-GPT: Integrating Autoregressive Model and Reinforcement Learning for T-Cell Receptor Repertoires Generation Yicheng Lin David Soto Roberto Santana 19 0 0 02 Aug 2024
Towards Evolutionary-based Automated Machine Learning for Small Molecule Pharmacokinetic Prediction Alex G. C. de Sá David B. Ascher 11 1 0 01 Aug 2024
Generative Model for Small Molecules with Latent Space RL Fine-Tuning to Protein Targets Ulrich A. Mbou Sob Qiulin Li Miguel Arbesú Oliver E. Bent Andries P. Smit Arnu Pretorius 39 1 0 02 Jul 2024
Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic Rewards for Goal-directed Molecular Generation Jinyeong Park Jaegyoon Ahn Jonghwan Choi Jibum Kim 36 2 0 29 Mar 2024
Bayesian optimization as a flexible and efficient design framework for sustainable process systems J. Paulson Calvin Tsay TPM 34 12 0 29 Jan 2024
Pareto Optimization to Accelerate Multi-Objective Virtual Screening Jenna C. Fromer David E. Graff Connor W. Coley 23 7 0 16 Oct 2023
Reinforcement Learning for Generative AI: A Survey Yuanjiang Cao Quan.Z Sheng Julian McAuley Lina Yao SyDa 46 10 0 28 Aug 2023
Artificial Intelligence for Drug Discovery: Are We There Yet? C. Hasselgren Tudor I. Oprea 13 62 0 13 Jul 2023
Molecule optimization via multi-objective evolutionary in implicit chemical space Xin Xia Yansen Su Chunhou Zheng Xiangxiang Zeng 36 1 0 17 Dec 2022
New Paradigms for Exploiting Parallel Experiments in Bayesian Optimization Leonardo D. González Victor M. Zavala 25 22 0 03 Oct 2022
De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning Andrew D. McNaughton Mridula Bontha C. Knutson Jenna A. Pope Neeraj Kumar AI4CE 33 4 0 21 May 2022
FastFlows: Flow-Based Models for Molecular Graph Generation Nathan C. Frey V. Gadepally Bharath Ramsundar 19 12 0 28 Jan 2022
Keeping it Simple: Language Models can learn Complex Molecular Distributions Daniel Flam-Shepherd Kevin Zhu A. Aspuru‐Guzik 131 142 0 06 Dec 2021
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
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 159 183 0 30 Apr 2018