Learning to Plan Chemical Syntheses

14 August 2017

Papers citing "Learning to Plan Chemical Syntheses"

50 / 60 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
LLM Agent Swarm for Hypothesis-Driven Drug Discovery Kevin Song Andrew Trotter Jake Y. Chen 17 0 0 24 Apr 2025
MolGround: A Benchmark for Molecular Grounding Jiaxin Wu Ting Zhang Rubing Chen Wengyu Zhang Chen Jason Zhang Xiaoyong Wei Li Qing 48 0 0 31 Mar 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
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 52 3 0 26 Jun 2024
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis Yu Shee Haote Li Anton Morgunov Victor S. Batista 51 1 0 22 May 2024
Transformers for molecular property prediction: Lessons learned from the past five years Afnan Sultan Jochen Sieg M. Mathea Andrea Volkamer AI4CE 29 10 0 05 Apr 2024
Holistic chemical evaluation reveals pitfalls in reaction prediction models Victor Sabanza Gil Andres M Bran Malte Franke Remi Schlama J. Luterbacher Philippe Schwaller ELM 25 1 0 14 Dec 2023
Predictive Chemistry Augmented with Text Retrieval Yujie Qian Zhening Li Zhengkai Tu Connor W. Coley Regina Barzilay 23 7 0 08 Dec 2023
AI-accelerated Discovery of Altermagnetic Materials Ze-Feng Gao Shuai Qu Bocheng Zeng Y. Liu Ji-Rong Wen Hao-Lun Sun Peng-Jie Guo Zhong-Yi Lu 20 24 0 08 Nov 2023
Molecule-Edit Templates for Efficient and Accurate Retrosynthesis Prediction Mikolaj Sacha Michal Sadowski Piotr Kozakowski Ruard van Workum Stanislaw Jastrzebski 21 1 0 11 Oct 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 18 10 0 10 Aug 2023
Road Planning for Slums via Deep Reinforcement Learning Y. Zheng Hongyuan Su Jingtao Ding Depeng Jin Yong Li 9 12 0 22 May 2023
Beyond Games: A Systematic Review of Neural Monte Carlo Tree Search Applications Marco Kemmerling Daniel Lutticke Robert H. Schmitt 24 14 0 14 Mar 2023
Precursor recommendation for inorganic synthesis by machine learning materials similarity from scientific literature T. He Haoyan Huo Christopher J. Bartel Zheren Wang Kevin Cruse Gerbrand Ceder 22 32 0 05 Feb 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 16 12 0 31 Jan 2023
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning Zixun Lan Zuo Zeng Binjie Hong Zhenfu Liu Fei Ma 24 10 0 28 Jan 2023
Recent advances in artificial intelligence for retrosynthesis Zipeng Zhong Jie Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Tingjun Hou Mingli Song 29 5 0 14 Jan 2023
Materials Discovery using Max K-Armed Bandit N. Kikkawa H. Ohno 14 4 0 16 Dec 2022
Monte-Carlo Tree-Search for Leveraging Performance of Blackbox Job-Shop Scheduling Heuristics F. Wimmenauer Matúvs Mihalák M. Winands 13 0 0 14 Dec 2022
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 27 9 0 12 Dec 2022
Machine Learning for a Sustainable Energy Future Zhenpeng Yao Yanwei Lum Andrew K. Johnston L. M. Mejia-Mendoza Xiaoxia Zhou Yonggang Wen Alán Aspuru-Guzik E. Sargent Z. Seh 32 209 0 19 Oct 2022
ChemAlgebra: Algebraic Reasoning on Chemical Reactions Andrea Valenti D. Bacciu Antonio Vergari OOD LRM 32 0 0 05 Oct 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 38 12 0 30 Sep 2022
Artificial Intelligence in Material Engineering: A review on applications of AI in Material Engineering Lipichanda Goswami Manoj Deka Mohendra Roy AI4CE 34 19 0 15 Sep 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 47 373 0 05 Aug 2022
TCR: A Transformer Based Deep Network for Predicting Cancer Drugs Response Jie Gao Jing Hu Wan-Na Sun Yili Shen Xiaonan Zhang Xiaomin Fang Fan Wang Guo-Guo Zhao MedIm 19 2 0 10 Jul 2022
SELFIES and the future of molecular string representations Mario Krenn Qianxiang Ai Senja Barthel Nessa Carson Angelo Frei ... Andrew Wang Andrew D. White A. Young Rose Yu A. Aspuru‐Guzik 32 147 0 31 Mar 2022
Reinforcement Learning in Practice: Opportunities and Challenges Yuxi Li OffRL 34 9 0 23 Feb 2022
Deep learning for drug repurposing: methods, databases, and applications Xiao Pan Xuan Lin Dongsheng Cao Xiangxiang Zeng Philip S. Yu Lifang He R. Nussinov F. Cheng 25 124 0 08 Feb 2022
Retrosynthetic Planning with Experience-Guided Monte Carlo Tree Search Siqi Hong Hankui Zhuo Kebing Jin Guang Shao Zhanwen Zhou 20 23 0 11 Dec 2021
MCTS Based Agents for Multistage Single-Player Card Game Konrad Godlewski B. Sawicki 6 2 0 24 Sep 2021
Deep reinforcement learning-designed radiofrequency waveform in MRI Dongmyung Shin Younghoon Kim Chung‐Hyok Oh Hongjun An Juhyung Park Jiye G. Kim Jongho Lee 13 20 0 07 May 2021
Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design Ryan-Rhys Griffiths P. Schwaller Alpha A. Lee AI4CE 32 19 0 06 May 2021
Polygrammar: Grammar for Digital Polymer Representation and Generation Minghao Guo Wan Shou L. Makatura Timothy Erps Michael Foshey Wojciech Matusik 32 24 0 05 May 2021
Monte Carlo Tree Search: A Review of Recent Modifications and Applications M. Świechowski Konrad Godlewski B. Sawicki Jacek Mañdziuk 33 249 0 08 Mar 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 51 56 0 21 Dec 2020
A Deep Generative Model for Molecule Optimization via One Fragment Modification Ziqi Chen Martin Renqiang Min S. Parthasarathy Xia Ning 21 61 0 08 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
Probability-Density-Based Deep Learning Paradigm for the Fuzzy Design of Functional Metastructures Yingtao Luo Peng-Qi Li Dongting Li Yugui Peng Zhi-Guo Geng Shu-Huan Xie Yong Li A. Alú Jie Zhu Xue‐Feng Zhu 29 28 0 11 Nov 2020
RetroXpert: Decompose Retrosynthesis Prediction like a Chemist Chao-chao Yan Qianggang Ding P. Zhao Shuangjia Zheng Jinyu Yang Yang Yu Junzhou Huang 25 107 0 04 Nov 2020
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Mikolaj Sacha Mikolaj Blaz Piotr Byrski Paweł Dąbrowski-Tumański Mikołaj Chromiński Rafał Loska Pawel Wlodarczyk-Pruszynski Stanislaw Jastrzebski GNN 22 142 0 27 Jun 2020
Rolling Horizon Evolutionary Algorithms for General Video Game Playing Raluca D. Gaina Sam Devlin Simon Lucas Diego Perez-Liebana 11 21 0 27 Mar 2020
Mapping the Landscape of Artificial Intelligence Applications against COVID-19 Joseph Aylett-Bullock A. Luccioni K. H. Pham C. Lam M. Luengo-Oroz AI4CE 39 406 0 25 Mar 2020
A comprehensive study on the prediction reliability of graph neural networks for virtual screening Soojung Yang K. Lee Seongok Ryu 19 7 0 17 Mar 2020
A deep-learning view of chemical space designed to facilitate drug discovery P. Maragakis Hunter M. Nisonoff B. Cole D. Shaw 34 28 0 07 Feb 2020
Retrosynthesis Prediction with Conditional Graph Logic Network H. Dai Chengtao Li Connor W. Coley Bo Dai Le Song 26 177 0 06 Jan 2020
Combining Q-Learning and Search with Amortized Value Estimates Jessica B. Hamrick V. Bapst Alvaro Sanchez-Gonzalez Tobias Pfaff T. Weber Lars Buesing Peter W. Battaglia OffRL 22 47 0 05 Dec 2019
Opportunities for artificial intelligence in advancing precision medicine F. Filipp LM&MA AI4CE 11 51 0 17 Nov 2019
SMILES-X: autonomous molecular compounds characterization for small datasets without descriptors G. Lambard Ekaterina Gracheva 19 20 0 20 Jun 2019