De novo Drug Design using Reinforcement Learning with Multiple GPT
Agents

De novo Drug Design using Reinforcement Learning with Multiple GPT Agents

21 December 2023

Papers citing "De novo Drug Design using Reinforcement Learning with Multiple GPT Agents"

15 / 15 papers shown

Title
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks Xinyu Wang Jinbo Bi Minghu Song CLL 62 0 0 01 May 2025
Towards Scientific Intelligence: A Survey of LLM-based Scientific Agents Shuo Ren Pu Jian Zhenjiang Ren Chunlin Leng Can Xie Jiajun Zhang LLMAG AI4CE 59 1 0 31 Mar 2025
Accelerating High-Efficiency Organic Photovoltaic Discovery via Pretrained Graph Neural Networks and Generative Reinforcement Learning Jiangjie Qiu Hou Hei Lam Xiuyuan Hu Wentao Li Siwei Fu Fankun Zeng Hao Zhang X. Wang OnRL 43 0 0 31 Mar 2025
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization Hyeon-Seob Kim Minsu Kim Sanghyeok Choi Jinkyoo Park 51 3 0 31 Dec 2024
From Generalist to Specialist: A Survey of Large Language Models for Chemistry Yang Han Ziping Wan Lu Chen Kai Yu Xin Chen LM&MA 35 1 0 31 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 51 1 0 03 Nov 2024
Can LLMs Generate Diverse Molecules? Towards Alignment with Structural Diversity Hyosoon Jang Yunhui Jang Jaehyung Kim Sungsoo Ahn 23 2 0 04 Oct 2024
Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation Jeff Guo Philippe Schwaller Mamba 49 7 0 27 May 2024
Empowering Biomedical Discovery with AI Agents Shanghua Gao Ada Fang Yepeng Huang Valentina Giunchiglia Ayush Noori Jonathan Richard Schwarz Yasha Ektefaie Jovana Kondic Marinka Zitnik LLMAG AI4CE 39 66 0 03 Apr 2024
Empirical Evidence for the Fragment level Understanding on Drug Molecular Structure of LLMs Xiuyuan Hu Guoqing Liu Yang Zhao Hao Zhang 25 1 0 15 Jan 2024
Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design Kehan Wu Yingce Xia Yang Fan Pan Deng Haiguang Liu Lijun Wu Shufang Xie Tong Wang Tao Qin Tie-Yan Liu 17 2 0 30 Aug 2022
MAVEN: Multi-Agent Variational Exploration Anuj Mahajan Tabish Rashid Mikayel Samvelyan Shimon Whiteson DRL 135 355 0 16 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 188 633 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 1,337 0 12 Feb 2018