Retro: Learning Retrosynthetic Planning with Neural Guided A Search

29 June 2020

Papers citing "Retro: Learning Retrosynthetic Planning with Neural Guided A Search"

41 / 41 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 88 0 0 11 May 2025
A User-Tunable Machine Learning Framework for Step-Wise Synthesis Planning Shivesh Prakash Viki Kumar Prasad Hans-Arno Jacobsen 92 0 0 03 Apr 2025
Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation Andres M Bran Theo A Neukomm Daniel Armstrong Zlatko Joncev Philippe Schwaller LRM 115 3 0 11 Mar 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 250 0 0 09 Feb 2025
Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning Gang Liu Michael Sun Wojciech Matusik Meng Jiang Jie Chen 126 9 0 05 Oct 2024
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search Kevin Yu Jihye Roh Ziang Li Wenhao Gao Runzhong Wang Connor W. Coley 108 8 0 08 Jul 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 136 4 0 26 Jun 2024
Towards Learning Foundation Models for Heuristic Functions to Solve Pathfinding Problems Vedant Khandelwal Amit Sheth Forest Agostinelli 79 2 0 01 Jun 2024
Retro-prob: Retrosynthetic Planning Based on a Probabilistic Model Chengyang Tian Yangpeng Zhang Yang Liu 44 0 0 25 May 2024
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis Yu Shee Haote Li Anton Morgunov Victor S. Batista 111 3 0 22 May 2024
Representing Molecules as Random Walks Over Interpretable Grammars Michael Sun Minghao Guo Weize Yuan Veronika Thost C. Owens ... Hassan Mohiuddin Benjamin J Pedretti Zachary P Smith Jie Chen Wojciech Matusik 65 3 0 13 Mar 2024
Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysis Junren Li Lei Fang Jian-Guang Lou 104 2 0 08 Nov 2023
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 94 14 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 76 9 0 13 Oct 2023
Molecule-Edit Templates for Efficient and Accurate Retrosynthesis Prediction Mikolaj Sacha Michal Sadowski Piotr Kozakowski Ruard van Workum Stanislaw Jastrzebski 47 1 0 11 Oct 2023
Evolutionary Retrosynthetic Route Planning Yan Zhang Hao Hao Xiao He Shuanhu Gao Aimin Zhou 62 2 0 08 Oct 2023
RLSynC: Offline-Online Reinforcement Learning for Synthon Completion Frazier N. Baker Ziqi Chen Daniel Adu-Ampratwum Xia Ning OffRL OnRL 48 1 0 06 Sep 2023
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning Paula Torren-Peraire Alan Kai Hassen S. Genheden Jonas Verhoeven Djork-Arné Clevert Mike Preuss Igor V. Tetko 80 11 0 10 Aug 2023
Grammar Prompting for Domain-Specific Language Generation with Large Language Models Bailin Wang Zi Wang Xuezhi Wang Yuan Cao Rif A. Saurous Yoon Kim ReLM LRM 117 59 0 30 May 2023
Deep Learning Methods for Small Molecule Drug Discovery: A Survey Wenhao Hu Yingying Liu Xuanyu Chen Wenhao Chai Hangyue Chen Hongwei Wang Gaoang Wang 116 11 0 01 Mar 2023
Retrosynthetic Planning with Dual Value Networks Guoqing Liu Di Xue Shufang Xie Yingce Xia Austin Tripp Krzysztof Maziarz Marwin H. S. Segler Tao Qin Zongzhang Zhang Tie-Yan Liu OffRL 70 13 0 31 Jan 2023
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning Zixun Lan Zuo Zeng Binjie Hong Zhenfu Liu Fei Ma 59 11 0 28 Jan 2023
Recent advances in artificial intelligence for retrosynthesis Zipeng Zhong Mingli Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Tingjun Hou Mingli Song 82 5 0 14 Jan 2023
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction Alan Kai Hassen Paula Torren-Peraire S. Genheden Jonas Verhoeven Mike Preuss Igor V. Tetko 58 9 0 12 Dec 2022
Learning Graph Search Heuristics Michal Pándy Weikang Qiu Gabriele Corso Petar Velivcković Rex Ying J. Leskovec Pietro Lio GNN 70 8 0 07 Dec 2022
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning Songtao Liu Zhengkai Tu Minkai Xu Zuobai Zhang Lu Lin Rex Ying Jian Tang Peilin Zhao Dinghao Wu 101 12 0 30 Sep 2022
RetroGraph: Retrosynthetic Planning with Graph Search Shufang Xie Rui Yan Penghao Han Yingce Xia Lijun Wu Chenjuan Guo Bin Yang Tao Qin 59 31 0 23 Jun 2022
Sample Complexity of Learning Heuristic Functions for Greedy-Best-First and A* Search Shinsaku Sakaue Taihei Oki 87 4 0 20 May 2022
Learning heuristics for A* Danilo Numeroso Davide Bacciu Petar Velickovic 31 0 0 11 Apr 2022
Data-Efficient Graph Grammar Learning for Molecular Generation Minghao Guo Veronika Thost Beichen Li Payel Das Jie Chen Wojciech Matusik 84 37 0 15 Mar 2022
DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations Yuanfeng Ji Lu Zhang Jiaxiang Wu Bing Wu Long-Kai Huang ... Ping Luo Shuigeng Zhou Junzhou Huang Peilin Zhao Yatao Bian OOD 130 75 0 24 Jan 2022
Retrosynthetic Planning with Experience-Guided Monte Carlo Tree Search Siqi Hong Hankui Zhuo Kebing Jin Guang Shao Zhanwen Zhou 66 28 0 11 Dec 2021
Embeddings and labeling schemes for A* T. Eden Piotr Indyk Haike Xu 37 5 0 19 Nov 2021
Self-Improved Retrosynthetic Planning Junsup Kim SungSoo Ahn Hankook Lee Jinwoo Shin 44 28 0 09 Jun 2021
A generative model for molecule generation based on chemical reaction trees Dai Hai Nguyen Koji Tsuda 73 20 0 07 Jun 2021
BioNavi-NP: Biosynthesis Navigator for Natural Products Shuangjia Zheng Tao Zeng Chengtao Li Binghong Chen Connor W. Coley Yuedong Yang Ruibo Wu 31 3 0 26 May 2021
RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning Hankook Lee SungSoo Ahn Seungkil Seo Y. Song Eunho Yang Sung Ju Hwang Jinwoo Shin 51 18 0 03 May 2021
Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction Philipp Seidl Philipp Renz N. Dyubankova Paulo Neves Jonas Verhoeven Marwin H. S. Segler J. Wegner Sepp Hochreiter Günter Klambauer 81 17 0 07 Apr 2021
A* Search Without Expansions: Learning Heuristic Functions with Deep Q-Networks Forest Agostinelli Alexander Shmakov Stephen Marcus McAleer Roy Fox Pierre Baldi 59 19 0 08 Feb 2021
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 80 16 0 25 Nov 2020
Divide-and-Conquer Monte Carlo Tree Search For Goal-Directed Planning Giambattista Parascandolo Lars Buesing J. Merel Leonard Hasenclever John Aslanides Jessica B. Hamrick N. Heess Alexander Neitz T. Weber 60 31 0 23 Apr 2020

Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search

Papers citing "Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search"

Retro: Learning Retrosynthetic Planning with Neural Guided A Search

Papers citing "Retro: Learning Retrosynthetic Planning with Neural Guided A Search"