Searching for High-Value Molecules Using Reinforcement Learning and
Transformers

Searching for High-Value Molecules Using Reinforcement Learning and Transformers

4 October 2023

Adriana Hugessen

Mariano Phielipp

Papers citing "Searching for High-Value Molecules Using Reinforcement Learning and Transformers"

17 / 17 papers shown

Title
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks Xinyu Wang Jinbo Bi Minghu Song CLL 78 0 0 01 May 2025
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design Xiuyuan Hu Guoqing Liu Can Chen Yang Zhao Hao Zhang Xue Liu 69 2 0 26 Mar 2025
Regulatory DNA sequence Design with Reinforcement Learning Zhao-Qing Yang Fuchun Sun Chuan Cao Ji-Rong Wen 77 0 0 11 Mar 2025
Multi-Fidelity Policy Gradient Algorithms Xinjie Liu Cyrus Neary Kushagra Gupta Christian Ellis Ufuk Topcu David Fridovich-Keil OffRL 321 0 0 07 Mar 2025
Mol-MoE: Training Preference-Guided Routers for Molecule Generation Diego Calanzone P. DÓro Pierre-Luc Bacon 73 1 0 08 Feb 2025
NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models Koh Sakano Kairi Furui Masahito Ohue 73 1 0 19 Nov 2024
Can LLMs Generate Diverse Molecules? Towards Alignment with Structural Diversity Hyosoon Jang Yunhui Jang Jaehyung Kim SungSoo Ahn 32 3 0 04 Oct 2024
Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning Trees Alexia Jolicoeur-Martineau A. Baratin Kisoo Kwon Boris Knyazev Yan Zhang 45 1 0 12 Jul 2024
MatText: Do Language Models Need More than Text & Scale for Materials Modeling? Nawaf Alampara Santiago Miret Kevin Maik Jablonka 65 9 0 25 Jun 2024
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction Alexander Telepov Artem Tsypin Kuzma Khrabrov Sergey Yakukhnov Pavel Strashnov ... Egor Rumiantsev Daniel Ezhov Manvel Avetisian Olga Popova Artur Kadurin 36 4 0 18 Jan 2024
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES E. Bjerrum Christian Margreitter Thomas Blaschke Raquel Lopez-Rios de Castro 45 12 0 22 Oct 2022
Defining and Characterizing Reward Hacking Joar Skalse Nikolaus H. R. Howe Dmitrii Krasheninnikov David M. Krueger 59 57 0 27 Sep 2022
Keeping it Simple: Language Models can learn Complex Molecular Distributions Daniel Flam-Shepherd Kevin Zhu A. Aspuru‐Guzik 151 143 0 06 Dec 2021
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design Miguel García-Ortegón G. Simm Austin Tripp José Miguel Hernández-Lobato A. Bender S. Bacallado 42 77 0 29 Oct 2021
Scaling Laws for Neural Language Models Jared Kaplan Sam McCandlish T. Henighan Tom B. Brown B. Chess R. Child Scott Gray Alec Radford Jeff Wu Dario Amodei 270 4,576 0 23 Jan 2020
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 215 891 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 242 1,344 0 12 Feb 2018