Communities
Connect sessions
AI calendar
Organizations
Join Slack
Contact Sales
Search
Open menu
Home
Papers
2001.01408
Cited By
Retrosynthesis Prediction with Conditional Graph Logic Network
Neural Information Processing Systems (NeurIPS), 2020
6 January 2020
H. Dai
Chengtao Li
Connor W. Coley
Bo Dai
Le Song
Re-assign community
ArXiv (abs)
PDF
HTML
Papers citing
"Retrosynthesis Prediction with Conditional Graph Logic Network"
50 / 90 papers shown
Chatbots to strengthen democracy: An interdisciplinary seminar to train identifying argumentation techniques of science denial
Ingo Siegert
Jan Nehring
Aranxa Márquez Ampudia
Matthias Busch
Stefan Hillmann
100
0
0
21 Nov 2025
Copy-Augmented Representation for Structure Invariant Template-Free Retrosynthesis
Jiaxi Zhuang
Yu Zhang
Aimin Zhou
Ying Qian
180
0
0
18 Oct 2025
Trustworthy Retrosynthesis: Eliminating Hallucinations with a Diverse Ensemble of Reaction Scorers
Michal Sadowski
Maria Wyrzykowska
Lukasz Sztukiewicz
Tadija Radusinović
Jan Rzymkowski
Paweł Włodarczyk-Pruszyński
Mikołaj Sacha
Piotr Kozakowski
Ruard van Workum
Stanislaw Jastrzebski
216
1
0
12 Oct 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
139
3
0
25 Sep 2025
Retro-Expert: Collaborative Reasoning for Interpretable Retrosynthesis
Xinyi Li
Sai Wang
Yutian Lin
Yu Wu
Yi Yang
LRM
208
2
0
14 Aug 2025
Uni-Mol3: A Multi-Molecular Foundation Model for Advancing Organic Reaction Modeling
Lirong Wu
Junjie Wang
Zhifeng Gao
Xiaohong Ji
Rong Zhu
X. Li
Linfeng Zhang
Guolin Ke
Weinan E
AI4CE
233
1
0
30 Jul 2025
ChemDFM-R: A Chemical Reasoning LLM Enhanced with Atomized Chemical Knowledge
Zihan Zhao
B. Chen
Ziping Wan
Lu Chen
Xuanze Lin
...
Huayang Wang
Zhongyang Dai
Liyang Wen
Xin Chen
Kai Yu
LRM
AI4CE
300
4
0
29 Jul 2025
LLM-Augmented Chemical Synthesis and Design Decision Programs
Haorui Wang
Jeff Guo
Lingkai Kong
R. Ramprasad
Philippe Schwaller
Yuanqi Du
Chao Zhang
303
8
0
11 May 2025
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning
International Joint Conference on Artificial Intelligence (IJCAI), 2025
Xuan Lin
Qingrui Liu
Hongxin Xiang
Daojian Zeng
Xiangxiang Zeng
338
7
0
05 May 2025
Chem42: a Family of chemical Language Models for Target-aware Ligand Generation
A. Singh
Engin Tekin
Maryam Nadeem
Nancy A. ElNaker
Mohammad Amaan Sayeed
Natalia Vassilieva
Boulbaba Ben Amor
439
1
0
20 Mar 2025
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning
Nature Communications (Nat Commun), 2025
Guikun Chen
Xu Zhang
Yue Yang
Yong Liu
Yi Yang
Wenguan Wang
350
0
0
26 Feb 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities
Ding Hu
Pengxiang Hua
Zhen Huang
749
4
0
09 Feb 2025
Retro3D: A 3D-aware Template-free Method for Enhancing Retrosynthesis via Molecular Conformer Information
Jiaxi Zhuang
Qian Zhang
Ying Qian
Ying Qian
Aimin Zhou
917
1
0
21 Jan 2025
Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge
Neural Information Processing Systems (NeurIPS), 2024
Heewoong Noh
Namkyeong Lee
Gyoung S. Na
Chanyoung Park
355
6
0
28 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
307
9
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
380
25
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
433
11
0
26 Jun 2024
PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes
Conference on Empirical Methods in Natural Language Processing (EMNLP), 2024
He Cao
Yanjun Shao
Zhiyuan Liu
Zijing Liu
Xiangru Tang
Yuan Yao
Yu-Feng Li
AI4CE
287
19
0
19 Jun 2024
Graph Adversarial Diffusion Convolution
Songtao Liu
Jinghui Chen
Tianfan Fu
Lu Lin
Marinka Zitnik
Dinghao Wu
DiffM
348
3
0
04 Jun 2024
Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion Models
Najwa Laabid
Severi Rissanen
Markus Heinonen
Arno Solin
Vikas Garg
DiffM
425
1
0
27 May 2024
ReactXT: Understanding Molecular "Reaction-ship" via Reaction-Contextualized Molecule-Text Pretraining
Annual Meeting of the Association for Computational Linguistics (ACL), 2024
Zhiyuan Liu
Yaorui Shi
An Zhang
Changhao Nai
Enzhi Zhang
Xiang Wang
Kenji Kawaguchi
Tat-Seng Chua
292
24
0
23 May 2024
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
Yu Shee
Haote Li
Anton Morgunov
Victor S. Batista
342
15
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
Yunbo Wang
Yaohui Jin
Yanyan Xu
323
21
0
25 Mar 2024
Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models
Shuan Chen
Yousung Jung
ELM
181
3
0
29 Feb 2024
Retrosynthesis Prediction via Search in (Hyper) Graph
IEEE Transactions on Automation Science and Engineering (T-ASE), 2024
Zixun Lan
Binjie Hong
Jiajun Zhu
Zuo Zeng
Zhenfu Liu
Limin Yu
Fei Ma
237
1
0
09 Feb 2024
Retrosynthesis prediction enhanced by in-silico reaction data augmentation
Xu Zhang
Yiming Mo
Wenguan Wang
Yi Yang
288
4
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
244
1
0
26 Jan 2024
RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction
Yemin Yu
Luotian Yuan
Ying Wei
Hanyu Gao
Xinhai Ye
Zhihua Wang
Leilei Gan
OOD
299
5
0
18 Dec 2023
Predictive Chemistry Augmented with Text Retrieval
Conference on Empirical Methods in Natural Language Processing (EMNLP), 2023
Yujie Qian
Zhening Li
Zhengkai Tu
Connor W. Coley
Regina Barzilay
333
19
0
08 Dec 2023
Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysis
Junren Li
Lei Fang
Jian-Guang Lou
316
5
0
08 Nov 2023
Re-evaluating Retrosynthesis Algorithms with Syntheseus
Faraday discussions (FD), 2023
Krzysztof Maziarz
Austin Tripp
Guoqing Liu
Megan Stanley
Shufang Xie
Piotr Gaiñski
Philipp Seidl
Marwin H. S. Segler
ELM
329
32
0
30 Oct 2023
ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction
Yaorui Shi
An Zhang
Enzhi Zhang
Zhiyuan Liu
Xiang Wang
AI4CE
233
30
0
20 Oct 2023
Retro-fallback: retrosynthetic planning in an uncertain world
Austin Tripp
Krzysztof Maziarz
Sarah Lewis
Marwin H. S. Segler
José Miguel Hernández-Lobato
507
14
0
13 Oct 2023
Molecule-Edit Templates for Efficient and Accurate Retrosynthesis Prediction
Mikolaj Sacha
Michal Sadowski
Piotr Kozakowski
Ruard van Workum
Stanislaw Jastrzebski
267
2
0
11 Oct 2023
Transformers and Large Language Models for Chemistry and Drug Discovery
Andres M Bran
Philippe Schwaller
LM&MA
MedIm
AI4CE
290
22
0
09 Oct 2023
Evolutionary Retrosynthetic Route Planning
IEEE Computational Intelligence Magazine (IEEE CIM), 2023
Yan Zhang
Hao Hao
Xiao He
Shuanhu Gao
Aimin Zhou
412
4
0
08 Oct 2023
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
JACS Au (JACS Au), 2023
Lin Yao
Wentao Guo
Zhen Wang
Shang Xiang
Wentan Liu
Guolin Ke
335
28
0
27 Sep 2023
LOGICSEG: Parsing Visual Semantics with Neural Logic Learning and Reasoning
IEEE International Conference on Computer Vision (ICCV), 2023
Liulei Li
Wenguan Wang
Yi Yang
NAI
VLM
390
50
0
24 Sep 2023
RLSynC: Offline-Online Reinforcement Learning for Synthon Completion
Journal of Chemical Information and Modeling (JCIM), 2023
Frazier N. Baker
Ziqi Chen
Daniel Adu-Ampratwum
Xia Ning
OffRL
OnRL
380
4
0
06 Sep 2023
RetroBridge: Modeling Retrosynthesis with Markov Bridges
International Conference on Learning Representations (ICLR), 2023
Ilia Igashov
Arne Schneuing
Marwin H. S. Segler
Michael M. Bronstein
B. Correia
394
33
0
30 Aug 2023
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning
Digital Discovery (DD), 2023
Paula Torren-Peraire
Alan Kai Hassen
S. Genheden
Jonas Verhoeven
Djork-Arné Clevert
Mike Preuss
Igor V. Tetko
235
23
0
10 Aug 2023
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges
International Joint Conference on Artificial Intelligence (IJCAI), 2023
Ziqiao Meng
Peilin Zhao
Yang Yu
Irwin King
297
10
0
28 Jun 2023
Retrosynthesis Prediction with Local Template Retrieval
AAAI Conference on Artificial Intelligence (AAAI), 2023
Shufang Xie
Rui Yan
Junliang Guo
Ziheng Lu
Lijun Wu
Tao Qin
272
20
0
07 Jun 2023
MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif Editing
Zhangyang Gao
Xingran Chen
Cheng Tan
Stan Z. Li
247
1
0
20 May 2023
Less Can Be More: Unsupervised Graph Pruning for Large-scale Dynamic Graphs
Jintang Li
Sheng Tian
Ruofan Wu
Liang Zhu
Welong Zhao
Changhua Meng
Liang Chen
Zibin Zheng
Hongzhi Yin
249
10
0
18 May 2023
Deep Learning Methods for Small Molecule Drug Discovery: A Survey
IEEE Transactions on Artificial Intelligence (IEEE TAI), 2023
Wenhao Hu
Yingying Liu
Xuanyu Chen
Wenhao Chai
Hangyue Chen
Hongwei Wang
Gaoang Wang
414
19
0
01 Mar 2023
Retrosynthetic Planning with Dual Value Networks
International 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
417
24
0
31 Jan 2023
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning
Pattern Recognition (Pattern Recogn.), 2023
Zixun Lan
Zuo Zeng
Binjie Hong
Zhenfu Liu
Fei Ma
259
13
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
Weilong Dai
317
8
0
14 Jan 2023
Deep representation learning: Fundamentals, Perspectives, Applications, and Open Challenges
K. T. Baghaei
Amirreza Payandeh
Pooya Fayyazsanavi
Shahram Rahimi
Zhiqian Chen
Somayeh Bakhtiari Ramezani
FaML
AI4TS
265
10
0
27 Nov 2022
1
2
Next
Page 1 of 2
