v1v2 (latest)

Genetic-guided GFlowNets for Sample Efficient Molecular Optimization

31 December 2024

Papers citing "Genetic-guided GFlowNets for Sample Efficient Molecular Optimization"

49 / 49 papers shown

Title
MOLLM: Multi-Objective Large Language Model for Molecular Design -- Optimizing with Experts Nian Ran Yue Wang Richard Allmendinger 136 1 0 18 Feb 2025
Adaptive teachers for amortized samplers Minsu Kim Sanghyeok Choi Taeyoung Yun Emmanuel Bengio Leo Feng Jarrid Rector-Brooks Sungsoo Ahn Jinkyoo Park Nikolay Malkin Yoshua Bengio 473 7 0 02 Oct 2024
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints M. Cretu Charles Harris Julien Roy Emmanuel Bengio Pietro Lio Bruno Correia Julien Roy Emmanuel Bengio Pietro Liò 77 5 0 02 May 2024
Dynamic Backtracking in GFlowNets: Enhancing Decision Steps with Reward-Dependent Adjustment Mechanisms Shuai Guo Jielei Chu Lei Zhu Zhaoyu Li Tianrui Li AI4CE 87 2 0 08 Apr 2024
Ant Colony Sampling with GFlowNets for Combinatorial Optimization Minsu Kim Sanghyeok Choi Hyeon-Seob Kim Jiwoo Son Jinkyoo Park Yoshua Bengio 95 32 0 11 Mar 2024
Discrete Probabilistic Inference as Control in Multi-path Environments T. Deleu Padideh Nouri Nikolay Malkin Doina Precup Yoshua Bengio 164 31 0 15 Feb 2024
Maximum entropy GFlowNets with soft Q-learning Sobhan Mohammadpour Emmanuel Bengio Emma Frejinger Pierre-Luc Bacon 69 21 0 21 Dec 2023
De novo Drug Design using Reinforcement Learning with Multiple GPT Agents Xiuyuan Hu Guoqing Liu Yang Zhao Hao Zhang 58 22 0 21 Dec 2023
Genetic algorithms are strong baselines for molecule generation Austin Tripp José Miguel Hernández-Lobato 69 19 0 13 Oct 2023
Learning Energy Decompositions for Partial Inference of GFlowNets Hyosoon Jang Minsu Kim SungSoo Ahn 73 24 0 05 Oct 2023
Learning to Scale Logits for Temperature-Conditional GFlowNets Minsu Kim Joohwan Ko Taeyoung Yun Dinghuai Zhang Ling Pan W. Kim Jinkyoo Park Emmanuel Bengio Yoshua Bengio AI4CE 99 22 0 04 Oct 2023
Local Search GFlowNets Minsu Kim Taeyoung Yun Emmanuel Bengio Dinghuai Zhang Yoshua Bengio SungSoo Ahn Jinkyoo Park 82 38 0 04 Oct 2023
Thompson sampling for improved exploration in GFlowNets Jarrid Rector-Brooks Kanika Madan Moksh Jain Maksym Korablyov Cheng-Hao Liu Sarath Chandar Nikolay Malkin Yoshua Bengio 79 27 0 30 Jun 2023
Bootstrapped Training of Score-Conditioned Generator for Offline Design of Biological Sequences Minsu Kim Federico Berto SungSoo Ahn Jinkyoo Park DD 67 20 0 05 Jun 2023
Symmetric Replay Training: Enhancing Sample Efficiency in Deep Reinforcement Learning for Combinatorial Optimization Hyeon-Seob Kim Minsu Kim SungSoo Ahn Jinkyoo Park OffRL 72 7 0 02 Jun 2023
Direct Preference Optimization: Your Language Model is Secretly a Reward Model Rafael Rafailov Archit Sharma E. Mitchell Stefano Ermon Christopher D. Manning Chelsea Finn ALM 389 4,139 0 29 May 2023
Towards Understanding and Improving GFlowNet Training Max W. Shen Emmanuel Bengio Ehsan Hajiramezanali Andreas Loukas Kyunghyun Cho Tommaso Biancalani 49 55 0 11 May 2023
Sample-efficient Multi-objective Molecular Optimization with GFlowNets Yiheng Zhu Jialun Wu Chaowen Hu Jiahuan Yan Chang-Yu Hsieh Tingjun Hou Jian Wu 83 35 0 08 Feb 2023
Better Training of GFlowNets with Local Credit and Incomplete Trajectories L. Pan Nikolay Malkin Dinghuai Zhang Yoshua Bengio 87 70 0 03 Feb 2023
GFlowNets for AI-Driven Scientific Discovery Moksh Jain T. Deleu Jason S. Hartford Cheng-Hao Liu Alex Hernandez-Garcia Yoshua Bengio AI4CE 78 55 0 01 Feb 2023
Reinforced Genetic Algorithm for Structure-based Drug Design Tianfan Fu Wenhao Gao Connor W. Coley Jimeng Sun 86 55 0 28 Nov 2022
A Variational Perspective on Generative Flow Networks Heiko Zimmermann Fredrik Lindsten Jan-Willem van de Meent C. A. Naesseth 73 35 0 14 Oct 2022
GFlowNets and variational inference Nikolay Malkin Salem Lahlou T. Deleu Xu Ji J. E. Hu Katie Everett Dinghuai Zhang Yoshua Bengio BDL 198 87 0 02 Oct 2022
Learning GFlowNets from partial episodes for improved convergence and stability Kanika Madan Jarrid Rector-Brooks Maksym Korablyov Emmanuel Bengio Moksh Jain A. Nica Tom Bosc Yoshua Bengio Nikolay Malkin 74 101 0 26 Sep 2022
Exploring Chemical Space with Score-based Out-of-distribution Generation Seul Lee Jaehyeong Jo Sung Ju Hwang OODD 96 80 0 06 Jun 2022
Sym-NCO: Leveraging Symmetricity for Neural Combinatorial Optimization Minsu Kim Junyoung Park Jinkyoo Park 124 88 0 26 May 2022
Trajectory balance: Improved credit assignment in GFlowNets Nikolay Malkin Moksh Jain Emmanuel Bengio Chen Sun Yoshua Bengio 239 181 0 31 Jan 2022
GFlowNet Foundations Yoshua Bengio Salem Lahlou T. Deleu J. E. Hu Mo Tiwari Emmanuel Bengio 76 238 0 17 Nov 2021
Learning Collaborative Policies to Solve NP-hard Routing Problems Minsu Kim Jinkyoo Park Joungho Kim 56 114 0 26 Oct 2021
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design Wenhao Gao Rocío Mercado Connor W. Coley 67 60 0 12 Oct 2021
Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation Emmanuel Bengio Moksh Jain Maksym Korablyov Doina Precup Yoshua Bengio 103 333 0 08 Jun 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 72 53 0 07 Jun 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 75 283 0 18 Feb 2021
POMO: Policy Optimization with Multiple Optima for Reinforcement Learning Yeong-Dae Kwon Jinho Choo Byoungjip Kim Iljoo Yoon Youngjune Gwon Seungjai Min 97 341 0 30 Oct 2020
Guiding Deep Molecular Optimization with Genetic Exploration SungSoo Ahn Junsup Kim Hankook Lee Jinwoo Shin 84 76 0 04 Jul 2020
Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining Austin Tripp Erik A. Daxberger José Miguel Hernández-Lobato MedIm 77 141 0 16 Jun 2020
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space AkshatKumar Nigam Pascal Friederich Mario Krenn Alán Aspuru-Guzik AI4CE 70 131 0 25 Sep 2019
Fine-Tuning Language Models from Human Preferences Daniel M. Ziegler Nisan Stiennon Jeff Wu Tom B. Brown Alec Radford Dario Amodei Paul Christiano G. Irving ALM 474 1,766 0 18 Sep 2019
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 114 711 0 22 Nov 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 107 542 0 19 Oct 2018
Attention, Learn to Solve Routing Problems! W. Kool H. V. Hoof Max Welling 125 1,223 0 22 Mar 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 354 1,369 0 12 Feb 2018
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model Yibo Li L. Zhang Zhenming Liu 78 338 0 18 Jan 2018
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 133 1,017 0 25 Apr 2017
Bridging the Gap Between Value and Policy Based Reinforcement Learning Ofir Nachum Mohammad Norouzi Kelvin Xu Dale Schuurmans 169 475 0 28 Feb 2017
Reinforcement Learning with Deep Energy-Based Policies Tuomas Haarnoja Haoran Tang Pieter Abbeel Sergey Levine 115 1,343 0 27 Feb 2017
Neural Combinatorial Optimization with Reinforcement Learning Irwan Bello Hieu H. Pham Quoc V. Le Mohammad Norouzi Samy Bengio 158 1,493 0 29 Nov 2016
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 176 2,939 0 07 Oct 2016
Empirical Evaluation of Gated Recurrent Neural Networks on Sequence Modeling Junyoung Chung Çağlar Gülçehre Kyunghyun Cho Yoshua Bengio 601 12,741 0 11 Dec 2014