Fetching the paper…
Reading the bibliography…
Chemical reaction and retrosynthesis prediction are fundamental tasks in drug discovery.
Binary codes capable of correcting deletions, insertions, and reversals
Vladimir I. Levenshtein · 1966
Earlier work this paper cites.
Reoptimization of mdl keys for use in drug discovery
Joseph L Durant, Burton A Leland, Douglas R Henry, and James G Nourse · 2002
Earlier work this paper cites.
Bleu: A method for automatic evaluation of machine translation
Kishore Papineni, Salim Roukos, Todd Ward, and Wei-Jing Zhu · 2002
Earlier work this paper cites.
On the art of compiling and using’drug-like’chemical fragment spaces
Jorg Degen, Christof Wegscheid-Gerlach, Andrea Zaliani, and Matthias Rarey · 2008
Earlier work this paper cites.
Visualizing data using t-sne
Laurens van der Maaten and Geoffrey Hinton · 2008
Earlier work this paper cites.
Autodock4 and autodocktools4: Automated docking with selective receptor flexibility
Garrett M. Morris, Ruth Huey, William Lindstrom, Michel F. Sanner, Richard K. Belew, David S. Goodsell, and Arthur J. Olson · 2009
Earlier work this paper cites.
Extended-connectivity fingerprints
David Rogers and Mathew Hahn · 2010
Earlier work this paper cites.
Get your atoms in order–an open-source implementation of a novel and robust molecular canonicalization algorithm
Nadine Schneider, Roger A Sayle, and Gregory A Landrum · 2015
Earlier work this paper cites.
Dual learning for machine translation
Di He, Yingce Xia, Tao Qin, Liwei Wang, Nenghai Yu, Tie-Yan Liu, and Wei-Ying Ma · 2016
Earlier work this paper cites.
What’s what: The (nearly) definitive guide to reaction role assignment
Nadine Schneider, Nikolaus Stiefl, and Gregory A Landrum · 2016
Earlier work this paper cites.
Retrosynthesis prediction with conditional graph logic network
Hanjun Dai, Chengtao Li, Connor W. Coley, Bo Dai, and Le Song · 2019
Earlier work this paper cites.
Molecular transformer: a model for uncertainty-calibrated chemical reaction prediction
Philippe Schwaller, Teodoro Laino, Théophile Gaudin, Peter Bolgar, Christopher A Hunter, Costas Bekas, and Alpha A Lee · 2019
Earlier work this paper cites.
An open source chemical structure curation pipeline using rdkit
A Patrícia Bento, Anne Hersey, Eloy Félix, Greg Landrum, Anna Gaulton, Francis Atkinson, Louisa J Bellis, Marleen De Veij, and Andrew R Leach · 2020
Cited alongside, same era.
Self-referencing embedded strings (selfies): A 100% robust molecular string representation
Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, and Alan Aspuru-Guzik · 2020
Cited alongside, same era.
Gta: Graph truncated attention for retrosynthesis
Seung-Woo Seo, You Young Song, June Yong Yang, Seohui Bae, Hankook Lee, Jinwoo Shin, Sung Ju Hwang, and Eunho Yang · 2021
Cited alongside, same era.
Galactica: A large language model for science
Ross Taylor, Marcin Kardas, Guillem Cucurull, et al · 2022
Cited alongside, same era.
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction
Zhengkai Tu and Connor W Coley · 2022
Cited alongside, same era.
Stanford Alpaca: An instruction-following LLaMA model, 2023
Rohan Taori, Ishaan Jain, Shubhu Lohia, Adrià Garriga-Alonso, Daphne Ippolito, et al · 2023
Later among the works it cites.
LLaMA: Open and efficient foundation language models, 2023
Hugo Touvron, Thibaut Lavril, Gautier Izacard, Xavier Martinet, Marie-Anne Lachaux, Timothée Lacroix, Baptiste Rozière, Naman Goyal, Eric Hambro, Faisal Azhar, Aurelien Rodriguez, Armand Joulin, Edouard Grave, and Guillaume Lample · 2023
Later among the works it cites.
Retrosynthesis prediction with an interpretable deep-learning framework based on molecular assembly tasks
Yu Wang, Chao Pang, Yuzhe Wang, Junru Jin, Jingjie Zhang, Xiangxiang Zeng, Ran Su, Quan Zou, and Leyi Wei · 2023
Later among the works it cites.
Baize: An open-source chat model with parameter-efficient tuning on self-chat data
Canwen Xu, Daya Guo, Nan Duan, and Julian McAuley · 2023
Later among the works it cites.
Mol-instructions: A large-scale biomolecular instruction dataset for large language models
Yin Fang, Xiaozhuan Liang, Ningyu Zhang, Kangwei Liu, Rui Huang, Zhuo Chen, Xiaohui Fan, and Huajun Chen · 2024
alphaXiv searches the wider corpus for related work and actual follow-ups.
alphaXiv is searching for related work…
Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments
Umit V Ucak, Islambek Ashyrmamatov, Junsu Ko, and Juyong Lee · 2022
Cited alongside, same era.
Retroformer: Pushing the limits of end-to-end retrosynthesis transformer
Yue Wan, Chang-Yu Hsieh, Ben Liao, and Shengyu Zhang · 2022
Cited alongside, same era.
Vicuna: An open-source chatbot impressing GPT-4 with 90%* ChatGPT quality, 2023
Wei-Lin Chiang, Zhuohan Li, Zi Lin, et al · 2023
Cited alongside, same era.
Unifying molecular and textual representations via multi-task language modelling
Dimitrios Christofidellis, Giorgio Giannone, Jannis Born, Ole Winther, Teodoro Laino, and Matteo Manica · 2023
Cited alongside, same era.
What can large language models do in chemistry? A comprehensive benchmark on eight tasks
Taicheng Guo, Kehan Guo, Bozhao Nan, Zhenwen Liang, Zhichun Guo, Nitesh V. Chawla, Olaf Wiest, and Xiangliang Zhang · 2023
Cited alongside, same era.
Knowledge graph contrastive learning based on relation-symmetrical structure
Ke Liang, Yue Liu, Sihang Zhou, Wenxuan Tu, Yi Wen, Xihong Yang, Xiangjun Dong, and Xinwang Liu · 2023
Cited alongside, same era.
Biot5: Enriching cross-modal integration in biology with chemical knowledge and natural language associations
Qizhi Pei, Wei Zhang, Jinhua Zhu, Kehan Wu, Kaiyuan Gao, Lijun Wu, Yingce Xia, and Rui Yan · 2023
Cited alongside, same era.
Later among the works it cites.
ChatGLM: A family of large language models from GLM-130B to GLM-4 all tools, 2024
Team GLM, Aohan Zeng, and et al · 2024
Later among the works it cites.
Simple yet effective: Structure guided pre-trained transformer for multi-modal knowledge graph reasoning
Ke Liang, Lingyuan Meng, Yue Liu, Meng Liu, Wei Wei, Suyuan Liu, Wenxuan Tu, Siwei Wang, Sihang Zhou, and Xinwang Liu · 2024
Later among the works it cites.
ChatGPT: A language model by OpenAI
OpenAI · 2024
Later among the works it cites.
BioT5+: Towards generalized biological understanding with IUPAC integration and multi-task tuning
Qizhi Pei, Lijun Wu, Kaiyuan Gao, Xiaozhuan Liang, Yin Fang, Jinhua Zhu, Shufang Xie, Tao Qin, and Rui Yan · 2024
Later among the works it cites.
The chembl database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods
Barbara Zdrazil, Eloy Felix, Fiona Hunter, Emma J Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, Harris Ioannidis, David Mendez Lopez, Juan F Mosquera, et al · 2024
Later among the works it cites.
InstructMol: Multi-modal integration for building a versatile and reliable molecular assistant in drug discovery
He Cao, Zijing Liu, Xingyu Lu, Yuan Yao, and Yu Li · 2025
Closest in time.
Developing chemdfm as a large language foundation model for chemistry
Zihan Zhao, Da Ma, Lu Chen, Liangtai Sun, Zihao Li, Yi Xia, Bo Chen, Hongshen Xu, Zichen Zhu, Su Zhu, Shuai Fan, Guodong Shen, Kai Yu, and Xin Chen · 2025
Closest in time.