Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction

22 March 2022

Papers citing "Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction"

28 / 28 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 21 0 0 11 May 2025
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning Guikun Chen Xu Zhang Y. Yang Wenguan Wang 40 0 0 26 Feb 2025
Enhancing Retrosynthesis with Conformer: A Template-Free Method Jiaxi Zhuang Qian Zhang Ying Qian 41 0 0 21 Jan 2025
Accelerating the inference of string generation-based chemical reaction models for industrial applications Mikhail Andronov Natalia Andronova Michael Wand Jürgen Schmidhuber Djork-Arné Clevert AI4CE 18 3 0 12 Jul 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 42 3 0 26 Jun 2024
MolX: Enhancing Large Language Models for Molecular Learning with A Multi-Modal Extension Khiem Le Zhichun Guo Kaiwen Dong Xiaobao Huang B. Nan Roshni G. Iyer Xiangliang Zhang Olaf Wiest Wei Wang Nitesh V. Chawla 29 8 0 10 Jun 2024
Alignment is Key for Applying Diffusion Models to Retrosynthesis Najwa Laabid Severi Rissanen Markus Heinonen Arno Solin Vikas K. Garg DiffM 28 1 0 27 May 2024
RLSF: Reinforcement Learning via Symbolic Feedback Piyush Jha Prithwish Jana Arnav Arora Vijay Ganesh LRM 36 3 0 26 May 2024
ReactXT: Understanding Molecular "Reaction-ship" via Reaction-Contextualized Molecule-Text Pretraining Zhiyuan Liu Yaorui Shi An Zhang Sihang Li Enzhi Zhang Xiang Wang Kenji Kawaguchi Tat-Seng Chua 38 10 0 23 May 2024
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis Yu Shee Haote Li Anton Morgunov Victor S. Batista 41 1 0 22 May 2024
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment Kaipeng Zeng Bo Yang Xin Zhao Yu Zhang Fan Nie Xiaokang Yang Yaohui Jin Yanyan Xu 15 6 0 25 Mar 2024
Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models Shuan Chen Yousung Jung ELM 16 1 0 29 Feb 2024
LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset Botao Yu Frazier N. Baker Ziqi Chen Xia Ning Huan Sun LM&MA 42 35 0 14 Feb 2024
Retrosynthesis prediction enhanced by in-silico reaction data augmentation Xu Zhang Yiming Mo Wenguan Wang Yi Yang 14 0 0 31 Jan 2024
Towards 3D Molecule-Text Interpretation in Language Models Sihang Li Zhiyuan Liu Yancheng Luo Xiang Wang Xiangnan He Kenji Kawaguchi Tat-Seng Chua Qi Tian AI4CE 24 42 0 25 Jan 2024
RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation Yiming Wang Yuxuan Song Minkai Xu Rui Wang Hao Zhou Wei-Ying Ma 20 2 0 23 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 27 12 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 12 6 0 13 Oct 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
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis Lin Yao Wentao Guo Zhen Wang Shang Xiang Wentan Liu Guolin Ke 17 10 0 27 Sep 2023
RLSynC: Offline-Online Reinforcement Learning for Synthon Completion Frazier N. Baker Ziqi Chen Daniel Adu-Ampratwum Xia Ning OffRL OnRL 20 1 0 06 Sep 2023
RetroBridge: Modeling Retrosynthesis with Markov Bridges Ilia Igashov Arne Schneuing Marwin H. S. Segler Michael M. Bronstein B. Correia 18 4 0 30 Aug 2023
Message-passing selection: Towards interpretable GNNs for graph classification Wen-Ding Li Kaixuan Chen Shunyu Liu Wenjie Huang Haofei Zhang Yingjie Tian Yun Su Mingli Song 13 1 0 03 Jun 2023
Improving Expressivity of GNNs with Subgraph-specific Factor Embedded Normalization Kaixuan Chen Shunyu Liu Tongtian Zhu Tongya Zheng Haofei Zhang Zunlei Feng Jingwen Ye Mingli Song 26 14 0 31 May 2023
Recent advances in artificial intelligence for retrosynthesis Zipeng Zhong Jie Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Tingjun Hou Mingli Song 19 5 0 14 Jan 2023
$$\mathsf{G^2Retro}$ as a Two-Step Graph Generative Models for Retrosynthesis Prediction$ $\mathsf{G^2Retro}$ as a Two-Step Graph Generative Models for Retrosynthesis Prediction Ziqi Chen Oluwatosin R. Ayinde J. Fuchs Huan Sun Xia Ning 4 24 0 10 Jun 2022
Masked Autoencoders Are Scalable Vision Learners Kaiming He Xinlei Chen Saining Xie Yanghao Li Piotr Dollár Ross B. Girshick ViT TPM 258 7,337 0 11 Nov 2021
A Bayesian algorithm for retrosynthesis Zhongliang Guo Stephen Wu Mitsuru Ohno Ryo Yoshida BDL 30 27 0 06 Mar 2020