Amortized Tree Generation for Bottom-up Synthesis Planning and
Synthesizable Molecular Design

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Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design

12 October 2021

Wenhao Gao

Connor W. Coley

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Papers citing "Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design"

18 / 18 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 109 0 0 11 May 2025
Compositional Flows for 3D Molecule and Synthesis Pathway Co-design Tony Shen Seonghwan Seo Ross Irwin Kieran Didi Simon Olsson Woo Youn Kim Martin Ester 88 1 0 10 Apr 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 318 0 0 09 Feb 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 95 2 0 11 Jan 2025
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization Hyeon-Seob Kim Minsu Kim Sanghyeok Choi Jinkyoo Park 138 6 0 31 Dec 2024
TurboHopp: Accelerated Molecule Scaffold Hopping with Consistency Models Kiwoong Yoo Owen Oertell Junhyun Lee Sanghoon Lee Jaewoo Kang 99 1 0 28 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 101 5 0 06 Oct 2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models Haorui Wang Marta Skreta C. Ser Wenhao Gao Lingkai Kong ... Yanqiao Zhu Yuanqi Du Alán Aspuru-Guzik Kirill Neklyudov Chao Zhang 159 20 0 23 Jun 2024
Re-evaluating Retrosynthesis Algorithms with Syntheseus Krzysztof Maziarz Austin Tripp Guoqing Liu Megan Stanley Shufang Xie Piotr Gaiñski Philipp Seidl Marwin H. S. Segler ELM 98 17 0 30 Oct 2023
Retro-fallback: retrosynthetic planning in an uncertain world Austin Tripp Krzysztof Maziarz Sarah Lewis Marwin H. S. Segler José Miguel Hernández-Lobato 81 9 0 13 Oct 2023
Will More Expressive Graph Neural Networks do Better on Generative Tasks? Xian-Quan Zou Xiangyu Zhao Pietro Lio Yiren Zhao 65 3 0 23 Aug 2023
Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation with a Unified Model Yiran Zhou Liangren Zhang Yuheng Ding Ningfeng Liu Song Song L. Zhang Bowei Huang Zhenming Liu AI4CE 74 12 0 13 Mar 2023
t-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation Juan-Ni Wu Tong Wang Yue (Eleanor) Chen Li-Juan Tang Hai-Long Wu Ru-Qin Yu 64 0 0 04 Jan 2023
Reinforced Genetic Algorithm for Structure-based Drug Design Tianfan Fu Wenhao Gao Connor W. Coley Jimeng Sun 117 56 0 28 Nov 2022
Retrieval-based Controllable Molecule Generation Zichao Wang Weili Nie Zhuoran Qiao Chaowei Xiao Richard Baraniuk Anima Anandkumar 152 43 0 23 Aug 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 198 92 0 28 Mar 2022
Accelerating Bayesian Optimization for Biological Sequence Design with Denoising Autoencoders Samuel Stanton Wesley J. Maddox Nate Gruver Phillip M. Maffettone E. Delaney Peyton Greenside A. Wilson BDL 79 102 0 23 Mar 2022
Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning Luca Thiede Mario Krenn AkshatKumar Nigam Alán Aspuru-Guzik 92 31 0 17 Dec 2020