LLM-Augmented Chemical Synthesis and Design Decision Programs

11 May 2025

Papers citing "LLM-Augmented Chemical Synthesis and Design Decision Programs"

40 / 40 papers shown

Title
oMeBench: Towards Robust Benchmarking of LLMs in Organic Mechanism Elucidation and Reasoning R. Xu Y. Zhang Qingyun Wang Carl Edwards Heng Ji LRM 91 0 0 09 Oct 2025
A Genetic Algorithm for Navigating Synthesizable Molecular Spaces Alston Lo Connor W. Coley Wojciech Matusik 103 0 0 25 Sep 2025
AOT*: Efficient Synthesis Planning via LLM-Empowered AND-OR Tree Search Xiaozhuang Song Xuanhao Pan Xinjian Zhao Hangting Ye Shufei Zhang Jian Tang Tianshu Yu 74 1 0 25 Sep 2025
The Rise of Generative AI for Metal-Organic Framework Design and Synthesis Chenru Duan Aditya Nandy Shyam Chand Pal Xin Yang Wenhao Gao ... Shijing Sun Alán Aspuru-Guzik Seyed Mohamad Moosavi Robert Wexler Zhiling Zheng AI4CE 96 3 0 15 Aug 2025
ASKCOS: an open source software suite for synthesis planning Zhengkai Tu Sourabh J. Choure Mun Hong Fong Jihye Roh Itai Levin ... Michael E. Fortunato Mengjie Liu W. Green K. Jensen Connor W. Coley 161 10 0 03 Jan 2025
GPT-4o System Card OpenAI OpenAI : Aaron Hurst Adam Lerer Adam P. Goucher ... Yuchen He Yuchen Zhang Yujia Jin Yunxing Dai Yury Malkov MLLM 542 2,591 0 25 Oct 2024
Generative Flows on Synthetic Pathway for Drug DesignInternational Conference on Learning Representations (ICLR), 2024 Seonghwan Seo Minsu Kim Tony Shen Martin Ester Jinkyoo Park Sungsoo Ahn Woo Youn Kim 261 13 0 06 Oct 2024
Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic PlanningInternational Conference on Learning Representations (ICLR), 2024 Gang Liu Michael Sun Wojciech Matusik Meng Jiang Jie Chen 244 17 0 05 Oct 2024
Generative Artificial Intelligence for Navigating Synthesizable Chemical Space Wenhao Gao Shitong Luo Connor W. Coley 160 15 0 04 Oct 2024
BatGPT-Chem: A Foundation Large Model For Retrosynthesis Prediction Yifei Yang Runhan Shi Zuchao Li Shu Jiang Bao-Liang Lu Yang Yang Hai Zhao 210 8 0 19 Aug 2024
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search Kevin Yu Jihye Roh Ziang Li Wenhao Gao Runzhong Wang Connor W. Coley 306 17 0 08 Jul 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 235 32 0 23 Jun 2024
RGFN: Synthesizable Molecular Generation Using GFlowNets Michal Koziarski Andrei Rekesh Dmytro Shevchuk A. V. D. Sloot Piotr Gaiñski Yoshua Bengio Cheng-Hao Liu Mike Tyers Robert A. Batey 199 31 0 01 Jun 2024
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints M. Cretu Charles Harris Julien Roy Emmanuel Bengio Pietro Lio Bruno Correia Julien Roy Emmanuel Bengio Pietro Liò 275 4 0 02 May 2024
Understanding the planning of LLM agents: A survey Xu Huang Weiwen Liu Xiaolong Chen Xingmei Wang Hao Wang Defu Lian Yasheng Wang Ruiming Tang Enhong Chen LLMAG LM&Ro 290 332 0 05 Feb 2024
ToolChain: Efficient Action Space Navigation in Large Language Models with A Search Yuchen Zhuang Xiang Chen Tong Yu Saayan Mitra Victor S. Bursztyn Ryan Rossi Somdeb Sarkhel Chao Zhang LLMAG 213 90 0 20 Oct 2023
Quantifying Language Models' Sensitivity to Spurious Features in Prompt Design or: How I learned to start worrying about prompt formattingInternational Conference on Learning Representations (ICLR), 2023 Melanie Sclar Yejin Choi Yulia Tsvetkov Alane Suhr 261 524 0 17 Oct 2023
RetroBridge: Modeling Retrosynthesis with Markov BridgesInternational Conference on Learning Representations (ICLR), 2023 Ilia Igashov Arne Schneuing Marwin H. S. Segler Michael M. Bronstein B. Correia 250 26 0 30 Aug 2023
Retrosynthesis Prediction with Local Template RetrievalAAAI Conference on Artificial Intelligence (AAAI), 2023 Shufang Xie Rui Yan Junliang Guo Ziheng Lu Lijun Wu Tao Qin 179 16 0 07 Jun 2023
Large Language Models as Commonsense Knowledge for Large-Scale Task PlanningNeural Information Processing Systems (NeurIPS), 2023 Zirui Zhao W. Lee David Hsu LRM LLMAG LM&Ro 334 313 0 23 May 2023
ChemCrow: Augmenting large-language models with chemistry tools Andres M Bran Sam Cox Oliver Schilter Carlo Baldassari Andrew D. White P. Schwaller LLMAG 572 627 0 11 Apr 2023
Retrosynthetic Planning with Dual Value NetworksInternational Conference on Machine Learning (ICML), 2023 Guoqing Liu Di Xue Shufang Xie Ziheng Lu Austin Tripp Krzysztof Maziarz Marwin H. S. Segler Tao Qin Zongzhang Zhang Tie-Yan Liu OffRL 258 21 0 31 Jan 2023
LLM-Planner: Few-Shot Grounded Planning for Embodied Agents with Large Language ModelsIEEE International Conference on Computer Vision (ICCV), 2022 Chan Hee Song Jiaman Wu Clay Washington Brian M Sadler Wei-Lun Chao Yu-Chuan Su LLMAG LM&Ro 426 587 0 08 Dec 2022
Root-aligned SMILES: A Tight Representation for Chemical Reaction PredictionChemical Science (Chem. Sci.), 2022 Zipeng Zhong Mingli Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Min-Ying Wu Tingjun Hou Weilong Dai 419 69 0 22 Mar 2022
Chain-of-Thought Prompting Elicits Reasoning in Large Language ModelsNeural Information Processing Systems (NeurIPS), 2022 Jason W. Wei Xuezhi Wang Dale Schuurmans Maarten Bosma Brian Ichter F. Xia Ed H. Chi Quoc Le Denny Zhou LM&Ro LRM AI4CE ReLM 2.1K 14,012 0 28 Jan 2022
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design Wenhao Gao Rocío Mercado Connor W. Coley 226 77 0 12 Oct 2021
MARS: Markov Molecular Sampling for Multi-objective Drug DiscoveryInternational Conference on Learning Representations (ICLR), 2021 Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 192 171 0 18 Mar 2021
Barking up the right tree: an approach to search over molecule synthesis DAGsNeural Information Processing Systems (NeurIPS), 2020 John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 275 67 0 21 Dec 2020
Retro: Learning Retrosynthetic Planning with Neural Guided A Search Binghong Chen Chengtao Li H. Dai Le Song 162 140 0 29 Jun 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 258 175 0 27 Jun 2020
Learning Graph Models for Retrosynthesis PredictionNeural Information Processing Systems (NeurIPS), 2020 Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 183 115 0 12 Jun 2020
Molecular Design in Synthetically Accessible Chemical Space via Deep Reinforcement LearningACS Omega (ACS Omega), 2020 Julien Horwood Emmanuel Noutahi AI4CE 219 77 0 29 Apr 2020
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement LearningInternational Conference on Machine Learning (ICML), 2020 S. Gottipati B. Sattarov Sufeng Niu Yashaswi Pathak Haoran Wei ... Simon R. Blackburn Connor W. Coley Jian Tang Sarath Chandar Yoshua Bengio 157 124 0 26 Apr 2020
A Graph to Graphs Framework for Retrosynthesis PredictionInternational Conference on Machine Learning (ICML), 2020 Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 214 173 0 28 Mar 2020
Retrosynthesis Prediction with Conditional Graph Logic NetworkNeural Information Processing Systems (NeurIPS), 2020 H. Dai Chengtao Li Connor W. Coley Bo Dai Le Song 237 216 0 06 Jan 2020
ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable RecommendationsInternational Conference on Artificial Intelligence and Statistics (AISTATS), 2019 Ksenia Korovina Sailun Xu Kirthevasan Kandasamy Willie Neiswanger Barnabás Póczós J. Schneider Eric Xing 328 137 0 05 Aug 2019
Learning to Plan Chemical Syntheses Marwin H. S. Segler Mike Preuss M. Waller 225 1,479 0 14 Aug 2017
Attention Is All You NeedNeural Information Processing Systems (NeurIPS), 2017 Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 2.5K 157,684 0 12 Jun 2017
Retrosynthetic reaction prediction using neural sequence-to-sequence modelsACS Central Science (ACS Cent. Sci.), 2017 Bowen Liu Bharath Ramsundar Prasad Kawthekar Jade Shi Joseph Gomes Quang Luu Nguyen Stephen Ho Jack L. Sloane P. Wender Vijay S. Pande 174 456 0 06 Jun 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 384 1,121 0 25 Apr 2017

All Papers

LLM-Augmented Chemical Synthesis and Design Decision Programs

Papers citing "LLM-Augmented Chemical Synthesis and Design Decision Programs"