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Recently, the impressive performance of large language models (LLMs) on a wide range of tasks has attracted an increasing number of attempts to apply LLMs in drug discovery.
Zinc- a free database of commercially available compounds for virtual screening
John J Irwin and Brian K Shoichet · 2005
Earlier work this paper cites.
Molecular generation with recurrent neural networks (rnns)
Esben Jannik Bjerrum and Richard Threlfall · 2017
Earlier work this paper cites.
drugan: an advanced generative adversarial autoencoder model for de novo generation of new molecules with desired molecular properties in silico
Artur Kadurin, Sergey Nikolenko, Kuzma Khrabrov, Alex Aliper, and Alex Zhavoronkov · 2017
Earlier work this paper cites.
Molecular de-novo design through deep reinforcement learning
Marcus Olivecrona, Thomas Blaschke, Ola Engkvist, and Hongming Chen · 2017
Earlier work this paper cites.
Syntax-directed variational autoencoder for molecule generation
Hanjun Dai, Yingtao Tian, Bo Dai, Steven Skiena, and Le Song · 2018
Earlier work this paper cites.
mmpdb: An open-source matched molecular pair platform for large multiproperty data sets
Andrew Dalke, Jerome Hert, and Christian Kramer · 2018
Earlier work this paper cites.
Generative recurrent networks for de novo drug design
Anvita Gupta, Alex T Müller, Berend JH Huisman, Jens A Fuchs, Petra Schneider, and Gisbert Schneider · 2018
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Constrained graph variational autoencoders for molecule design
Qi Liu, Miltiadis Allamanis, Marc Brockschmidt, and Alexander Gaunt · 2018
Earlier work this paper cites.
Reinforced adversarial neural computer for de novo molecular design
Evgeny Putin, Arip Asadulaev, Yan Ivanenkov, Vladimir Aladinskiy, Benjamin Sanchez-Lengeling, Alán Aspuru-Guzik, and Alex Zhavoronkov · 2018
Earlier work this paper cites.
Generating focused molecule libraries for drug discovery with recurrent neural networks
Marwin HS Segler, Thierry Kogej, Christian Tyrchan, and Mark P Waller · 2018
Earlier work this paper cites.
Graphvae: Towards generation of small graphs using variational autoencoders
Martin Simonovsky and Nikos Komodakis · 2018
Earlier work this paper cites.
Language models are unsupervised multitask learners
Alec Radford, Jeffrey Wu, Rewon Child, David Luan, Dario Amodei, Ilya Sutskever, et al · 2019
Cited alongside, same era.
URL https://drug.ai.tencent.com
iDrug, 2020 · 2020
Cited alongside, same era.
Hierarchical generation of molecular graphs using structural motifs
Wengong Jin, Regina Barzilay, and Tommi Jaakkola · 2020
Cited alongside, same era.
A continual learning survey: Defying forgetting in classification tasks
Matthias De Lange, Rahaf Aljundi, Marc Masana, Sarah Parisot, Xu Jia, Aleš Leonardis, Gregory Slabaugh, and Tinne Tuytelaars · 2021
Cited alongside, same era.
Molecular optimization by capturing chemist’s intuition using deep neural networks
Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, and Ola Engkvist · 2021
Cited alongside, same era.
Transformer-based molecular optimization beyond matched molecular pairs
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 · 2023
Closest in time.
Medalpaca–an open-source collection of medical conversational ai models and training data
Tianyu Han, Lisa C Adams, Jens-Michalis Papaioannou, Paul Grundmann, Tom Oberhauser, Alexander Löser, Daniel Truhn, and Keno K Bressem · 2023
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A comprehensive study of gpt-4v’s multimodal capabilities in medical imaging
Yingshu Li, Yunyi Liu, Zhanyu Wang, Xinyu Liang, Lingqiao Liu, Lei Wang, Leyang Cui, Zhaopeng Tu, Longyue Wang, and Luping Zhou · 2023
Closest in time.
Biomedgpt: Open multimodal generative pre-trained transformer for biomedicine
Yizhen Luo, Jiahuan Zhang, Siqi Fan, Kai Yang, Yushuai Wu, Mu Qiao, and Zaiqing Nie · 2023
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Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, and Ola Engkvist · 2022
Cited alongside, same era.
Pathways language model (palm): Scaling to 540 billion parameters for breakthrough performance
Sharan Narang and Aakanksha Chowdhery · 2022
Cited alongside, same era.
Training language models to follow instructions with human feedback
Long Ouyang, Jeffrey Wu, Xu Jiang, Diogo Almeida, Carroll Wainwright, Pamela Mishkin, Chong Zhang, Sandhini Agarwal, Katarina Slama, Alex Ray, et al · 2022
Cited alongside, same era.
Comprehensive evaluation of molecule property prediction with chatgpt
Xibao Cai, Houtim Lai, Xing Wang, Longyue Wang, Wei Liu, Yijun Wang, Zixu Wang, Dongsheng Cao, and Xiangxiang Zeng · 2023
Cited alongside, same era.
How abilities in large language models are affected by supervised fine-tuning data composition
Guanting Dong, Hongyi Yuan, Keming Lu, Chengpeng Li, Mingfeng Xue, Dayiheng Liu, Wei Wang, Zheng Yuan, Chang Zhou, and Jingren Zhou · 2023
Cited alongside, same era.
Junction tree variational autoencoder for molecular graph generation
Wengong Jin, Regina Barzilay, and Tommi Jaakkola
Cited in the paper.
Learning multimodal graph-to-graph translation for molecular optimization
Wengong Jin, Kevin Yang, Regina Barzilay, and Tommi Jaakkola
Cited in the paper.
Chenyang Lyu, Minghao Wu, Longyue Wang, Xinting Huang, Bingshuai Liu, Zefeng Du, Shuming Shi, and Zhaopeng Tu · 2023
Closest in time.
Llama 2: Open foundation and fine-tuned chat models
Hugo Touvron, Louis Martin, Kevin Stone, Peter Albert, Amjad Almahairi, Yasmine Babaei, Nikolay Bashlykov, Soumya Batra, Prajjwal Bhargava, Shruti Bhosale, et al · 2023
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Pmc-llama: Towards building open-source language models for medicine
Chaoyi Wu, Weixiong Lin, Xiaoman Zhang, Ya Zhang, Yanfeng Wang, and Weidi Xie · 2023
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Chatdoctor: A medical chat model fine-tuned on llama model using medical domain knowledge
Li Yunxiang, Li Zihan, Zhang Kai, Dan Ruilong, and Zhang You · 2023
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Interactive molecular discovery with natural language
Zheni Zeng, Bangchen Yin, Shipeng Wang, Jiarui Liu, Cheng Yang, Haishen Yao, Xingzhi Sun, Maosong Sun, Guotong Xie, and Zhiyuan Liu · 2023
Closest in time.
Siren’s song in the ai ocean: A survey on hallucination in large language models
Yue Zhang, Yafu Li, Leyang Cui, Deng Cai, Lemao Liu, Tingchen Fu, Xinting Huang, Enbo Zhao, Yu Zhang, Yulong Chen, et al · 2023
Closest in time.