Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction

19 October 2021

Papers citing "Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction"

37 / 37 papers shown

Title
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning Xuan Lin Qingrui Liu Hongxin Xiang Daojian Zeng Xiangxiang Zeng 40 0 0 05 May 2025
Interpretable Deep Learning for Polar Mechanistic Reaction Prediction Ryan J. Miller Alexander E. Dashuta Brayden Rudisill David Van Vranken Pierre Baldi 17 0 0 22 Apr 2025
Predicting Chemical Reaction Outcomes Based on Electron Movements Using Machine Learning Shuan Chen Kye Sung Park Taewan Kim Sunkyu Han Yousung Jung 43 0 0 13 Mar 2025
Enhancing Retrosynthesis with Conformer: A Template-Free Method Jiaxi Zhuang Qian Zhang Ying Qian 101 0 0 21 Jan 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
Graph-to-SFILES: Control structure prediction from process topologies using generative artificial intelligence Lukas Schulze Balhorn Kevin Degens Artur M. Schweidtmann AI4CE 64 0 0 30 Nov 2024
Smirk: An Atomically Complete Tokenizer for Molecular Foundation Models Alexius Wadell Anoushka Bhutani Venkatasubramanian Viswanathan 88 0 0 19 Sep 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 18 2 0 19 Aug 2024
PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes He Cao Yanjun Shao Zhiyuan Liu Zijing Liu Xiangru Tang Yuan Yao Yu Li AI4CE 33 5 0 19 Jun 2024
Alignment is Key for Applying Diffusion Models to Retrosynthesis Najwa Laabid Severi Rissanen Markus Heinonen Arno Solin Vikas K. Garg DiffM 31 1 0 27 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 24 2 0 29 Feb 2024
Retrosynthesis Prediction via Search in (Hyper) Graph Zixun Lan Binjie Hong Jiajun Zhu Zuo Zeng Zhenfu Liu Limin Yu Fei Ma 37 0 0 09 Feb 2024
Retrosynthesis prediction enhanced by in-silico reaction data augmentation Xu Zhang Yiming Mo Wenguan Wang Yi Yang 22 1 0 31 Jan 2024
T-Rex: Text-assisted Retrosynthesis Prediction Yifeng Liu Hanwen Xu Tangqi Fang Haocheng Xi Zixuan Liu Sheng Zhang Hoifung Poon Sheng Wang 19 1 0 26 Jan 2024
FSscore: A Machine Learning-based Synthetic Feasibility Score Leveraging Human Expertise Rebecca M. Neeser Bruno Correia Philippe Schwaller 19 1 0 20 Dec 2023
Holistic chemical evaluation reveals pitfalls in reaction prediction models Victor Sabanza Gil Andres M Bran Malte Franke Remi Schlama J. Luterbacher Philippe Schwaller ELM 21 1 0 14 Dec 2023
RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation Yiming Wang Yuxuan Song Minkai Xu Rui Wang Hao Zhou Wei-Ying Ma 23 2 0 23 Nov 2023
AI for Interpretable Chemistry: Predicting Radical Mechanistic Pathways via Contrastive Learning Mohammadamin Tavakoli Y. T. T. Chiu Alexander Shmakov Ann Marie Carlton David Van Vranken Pierre Baldi 17 2 0 02 Nov 2023
Transformers and Large Language Models for Chemistry and Drug Discovery Andres M Bran Philippe Schwaller LM&MA MedIm AI4CE 30 14 0 09 Oct 2023
Evolutionary Retrosynthetic Route Planning Yan Zhang Hao Hao Xiao He Shuanhu Gao Aimin Zhou 11 1 0 08 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 28 12 0 27 Sep 2023
RLSynC: Offline-Online Reinforcement Learning for Synthon Completion Frazier N. Baker Ziqi Chen Daniel Adu-Ampratwum Xia Ning OffRL OnRL 25 1 0 06 Sep 2023
RetroBridge: Modeling Retrosynthesis with Markov Bridges Ilia Igashov Arne Schneuing Marwin H. S. Segler Michael M. Bronstein B. Correia 23 14 0 30 Aug 2023
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges Ziqiao Meng Peilin Zhao Yang Yu Irwin King 24 8 0 28 Jun 2023
Doubly Stochastic Graph-based Non-autoregressive Reaction Prediction Ziqiao Meng Peilin Zhao Yang Yu Irwin King 23 7 0 05 Jun 2023
MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif Editing Zhangyang Gao Xingran Chen Cheng Tan Stan Z. Li 19 1 0 20 May 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 11 9 0 12 Dec 2022
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model Jinho Chang Jong Chul Ye AI4CE 22 29 0 19 Nov 2022
MechRetro is a chemical-mechanism-driven graph learning framework for interpretable retrosynthesis prediction and pathway planning Yu Wang Chao Pang Yuzhe Wang Yi Jiang Junru Jin Sirui Liang Q. Zou Leyi Wei 34 55 0 06 Oct 2022
ChemAlgebra: Algebraic Reasoning on Chemical Reactions Andrea Valenti D. Bacciu Antonio Vergari OOD LRM 27 0 0 05 Oct 2022
Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent Variables Huarui He Jie Wang Yunfei Liu Feng Wu BDL 20 6 0 10 Aug 2022
$$\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 15 25 0 10 Jun 2022
Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer Yue Wan Ben Liao Chang-Yu Hsieh Shengyu Zhang 9 10 0 29 Jan 2022
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Chao-chao Yan P. Zhao Chan Lu Yang Yu Junzhou Huang 17 20 0 20 Dec 2021
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 219 1,332 0 12 Feb 2018
OpenNMT: Open-Source Toolkit for Neural Machine Translation Guillaume Klein Yoon Kim Yuntian Deng Jean Senellart Alexander M. Rush 254 1,896 0 10 Jan 2017