Molecular Design in Synthetically Accessible Chemical Space via Deep Reinforcement Learning

29 April 2020

Papers citing "Molecular Design in Synthetically Accessible Chemical Space via Deep Reinforcement Learning"

14 / 14 papers shown

Title
LLM-Augmented Chemical Synthesis and Design Decision Programs Haorui Wang Jeff Guo Lingkai Kong R. Ramprasad Philippe Schwaller Yuanqi Du Chao Zhang 31 0 0 11 May 2025
Challenging reaction prediction models to generalize to novel chemistry John Bradshaw Anji Zhang Babak Mahjour David E. Graff Marwin H. S. Segler Connor W. Coley 40 1 0 11 Jan 2025
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning Peter Eckmann D. Wu G. Heinzelmann Michael K. Gilson Rose Yu AI4CE 40 0 0 15 Oct 2024
Generative Flows on Synthetic Pathway for Drug Design Seonghwan Seo Minsu Kim Tony Shen Martin Ester Jinkyoo Park Sungsoo Ahn Woo Youn Kim 39 3 0 06 Oct 2024
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries Aryan Pedawi P. Gniewek Chao-Ling Chang Brandon M. Anderson H. V. D. Bedem 19 5 0 19 Oct 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 21 66 0 13 Oct 2022
When Bioprocess Engineering Meets Machine Learning: A Survey from the Perspective of Automated Bioprocess Development Nghia Duong-Trung Stefan Born Jong Woo Kim M. Schermeyer Katharina Paulick ... Thorben Werner Randolf Scholz Lars Schmidt-Thieme Peter Neubauer Ernesto Martinez 24 20 0 02 Sep 2022
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates Jenna A. Bilbrey Logan T. Ward Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman 13 1 0 07 May 2021
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19 Logan T. Ward Jenna A. Bilbrey Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman GNN 21 3 0 09 Feb 2021
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 48 56 0 21 Dec 2020
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design Cheng-Hao Liu Maksym Korablyov Stanislaw Jastrzebski Pawel Wlodarczyk-Pruszynski Yoshua Bengio Marwin H. S. Segler GNN 29 16 0 25 Nov 2020
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