Fetching the paper…
Reading the bibliography…
Artificial intelligence (AI) has played an increasingly important role in chemical research.
The diels-alder reactions with maleic anhydride
Milton C Kloetzel · 1948
Earlier work this paper cites.
Elementary mathematical theory of classification and prediction
Taffee T Tanimoto · 1958
Earlier work this paper cites.
The generation of a unique machine description for chemical structures-a technique developed at chemical abstracts service
H. L. Morgan · 1965
Earlier work this paper cites.
Readily accessible 12-i-5 oxidant for the conversion of primary and secondary alcohols to aldehydes and ketones
DB Dess and JC Martin · 1983
Earlier work this paper cites.
Pattern matching: The gestalt approach
John W. Ratcliff und David Metzener · 1988
Earlier work this paper cites.
Smiles, a chemical language and information system. 1. introduction to methodology and encoding rules
David Weininger · 1988
Earlier work this paper cites.
The properties of known drugs. 1. molecular frameworks
Guy W Bemis and Mark A Murcko · 1996
Earlier work this paper cites.
The use of the area under the roc curve in the evaluation of machine learning algorithms
Andrew P Bradley · 1997
Earlier work this paper cites.
A complex catalytic cycle leading to a regioselective synthesis of o, o’-disubstituted vinylarenes
Marta Catellani, Franco Frignani, and Armando Rangoni · 1997
Earlier work this paper cites.
Extraction of chemical structures and reactions from the literature
Daniel Mark Lowe · 2012
Earlier work this paper cites.
Suzuki–miyaura cross-coupling optimization enabled by automated feedback
Brandon J Reizman, Yi-Ming Wang, Stephen L Buchwald, and Klavs F Jensen · 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.
Predicting organic reaction outcomes with weisfeiler-lehman network
Wengong Jin, Connor Coley, Regina Barzilay, and Tommi Jaakkola · 2017
Earlier work this paper cites.
Crowdsourcing multiple choice science questions
Johannes Welbl, Nelson F Liu, and Matt Gardner · 2017
Earlier work this paper cites.
Predicting reaction performance in c–n cross-coupling using machine learning
Derek T Ahneman, Jesús G Estrada, Shishi Lin, Spencer D Dreher, and Abigail G Doyle · 2018
Earlier work this paper cites.
Think you have solved question answering? try arc, the ai2 reasoning challenge
Peter Clark, Isaac Cowhey, Oren Etzioni, Tushar Khot, Ashish Sabharwal, Carissa Schoenick, and Oyvind Tafjord · 2018
Earlier work this paper cites.
A platform for automated nanomole-scale reaction screening and micromole-scale synthesis in flow
Damith Perera, Joseph W Tucker, Shalini Brahmbhatt, Christopher J Helal, Ashley Chong, William Farrell, Paul Richardson, and Neal W Sach · 2018
Earlier work this paper cites.
Moleculenet: a benchmark for molecular machine learning
Zhenqin Wu, Bharath Ramsundar, Evan N Feinberg, Joseph Gomes, Caleb Geniesse, Aneesh S Pappu, Karl Leswing, and Vijay Pande · 2018
Earlier work this paper cites.
BERT: Pre-training of deep bidirectional transformers for language understanding
Jacob Devlin, Ming-Wei Chang, Kenton Lee, and Kristina Toutanova · 2019
Earlier work this paper cites.
Decoupled weight decay regularization
Ilya Loshchilov and Frank Hutter · 2019
Earlier work this paper cites.
Deep Learning for the Life Sciences
Bharath Ramsundar, Peter Eastman, Patrick Walters, Vijay Pande, Karl Leswing, and Zhenqin Wu · 2019
Earlier work this paper cites.
Piqa: Reasoning about physical commonsense in natural language
Yonatan Bisk, Rowan Zellers, Jianfeng Gao, Yejin Choi, et al · 2020
Earlier work this paper cites.
Zero: Memory optimizations toward training trillion parameter models
Samyam Rajbhandari, Jeff Rasley, Olatunji Ruwase, and Yuxiong He · 2020
Earlier work this paper cites.
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, and Teodoro Laino · 2020
Earlier work this paper cites.
Text2Mol: Cross-modal molecule retrieval with natural language queries
Carl Edwards, ChengXiang Zhai, and Heng Ji · 2021
Earlier work this paper cites.
Measuring massive multitask language understanding
Dan Hendrycks, Collin Burns, Steven Basart, Andy Zou, Mantas Mazeika, Dawn Song, and Jacob Steinhardt · 2021
Cited alongside, same era.
Retroprime: A diverse, plausible and transformer-based method for single-step retrosynthesis predictions
Xiaorui Wang, Yuquan Li, Jiezhong Qiu, Guangyong Chen, Huanxiang Liu, Benben Liao, Chang-Yu Hsieh, and Xiaojun Yao · 2021
Cited alongside, same era.
Finetuned language models are zero-shot learners
Jason Wei, Maarten Bosma, Vincent Zhao, Kelvin Guu, Adams Wei Yu, Brian Lester, Nan Du, Andrew M Dai, and Quoc V Le · 2021
Cited alongside, same era.
Geodiff: A geometric diffusion model for molecular conformation generation
Minkai Xu, Lantao Yu, Yang Song, Chence Shi, Stefano Ermon, and Jian Tang · 2021
Cited alongside, same era.
Wudaocorpora: A super large-scale chinese corpora for pre-training language models
Sha Yuan, Hanyu Zhao, Zhengxiao Du, Ming Ding, Xiao Liu, Yukuo Cen, Xu Zou, Zhilin Yang, and Jie Tang · 2021
Cited alongside, same era.
Chatdoctor: A medical chat model fine-tuned on a large language model meta-ai (llama) using medical domain knowledge
Yunxiang Li, Zihan Li, Kai Zhang, Ruilong Dan, Steve Jiang, and You Zhang · 2023
Later among the works it cites.
Drugchat: Towards enabling chatgpt-like capabilities on drug molecule graphs
Youwei Liang, Ruiyi Zhang, Li Zhang, and Pengtao Xie · 2023
Later among the works it cites.
MolXPT: Wrapping molecules with text for generative pre-training
Zequn Liu, Wei Zhang, Yingce Xia, Lijun Wu, Shufang Xie, Tao Qin, Ming Zhang, and Tie-Yan Liu · 2023
Later among the works it cites.
One transformer can understand both 2d & 3d molecular data
Shengjie Luo, Tianlang Chen, Yixian Xu, Shuxin Zheng, Tie-Yan Liu, Liwei Wang, and Di He · 2023
Later among the works it cites.
OpenAI · 2023
Later among the works it cites.
alphaXiv searches the wider corpus for related work and actual follow-ups.
alphaXiv is searching for related work…
GLM: General language model pretraining with autoregressive blank infilling
Zhengxiao Du, Yujie Qian, Xiao Liu, Ming Ding, Jiezhong Qiu, Zhilin Yang, and Jie Tang · 2022
Cited alongside, same era.
Translation between molecules and natural language
Carl Edwards, Tuan Lai, Kevin Ros, Garrett Honke, Kyunghyun Cho, and Heng Ji · 2022
Cited alongside, same era.
Chemformer: a pre-trained transformer for computational chemistry
Ross Irwin, Spyridon Dimitriadis, Jiazhen He, and Esben Jannik Bjerrum · 2022
Cited alongside, same era.
Large language models are zero-shot reasoners
Takeshi Kojima, Shixiang Shane Gu, Machel Reid, Yutaka Matsuo, and Yusuke Iwasawa · 2022
Cited alongside, same era.
Uncertainty-aware prediction of chemical reaction yields with graph neural networks
Youngchun Kwon, Dongseon Lee, Youn-Suk Choi, and Seokho Kang · 2022
Cited alongside, same era.
Deep generative models for ligand-based de novo design applied to multi-parametric optimization
Quentin Perron, Olivier Mirguet, Hamza Tajmouati, Adam Skiredj, Anne Rojas, Arnaud Gohier, Pierre Ducrot, Marie-Pierre Bourguignon, Patricia Sansilvestri-Morel, Nicolas Do Huu, et al · 2022
Cited alongside, same era.
Galactica: A large language model for science
Ross Taylor, Marcin Kardas, Guillem Cucurull, Thomas Scialom, Anthony Hartshorn, Elvis Saravia, Andrew Poulton, Viktor Kerkez, and Robert Stojnic · 2022
Cited alongside, same era.
Toolformer: Language models can teach themselves to use tools
Timo Schick, Jane Dwivedi-Yu, Roberto Dessì, Roberta Raileanu, Maria Lomeli, Luke Zettlemoyer, Nicola Cancedda, and Thomas Scialom · 2023
Later among the works it cites.
Large language models encode clinical knowledge
Karan Singhal, Shekoofeh Azizi, Tao Tu, S Sara Mahdavi, Jason Wei, Hyung Won Chung, Nathan Scales, Ajay Tanwani, Heather Cole-Lewis, Stephen Pfohl, et al · 2023
Later among the works it cites.
Darwin series: Domain specific large language models for natural science
Tong Xie, Yuwei Wan, Wei Huang, Zhenyu Yin, Yixuan Liu, Shaozhou Wang, Qingyuan Linghu, Chunyu Kit, Clara Grazian, Wenjie Zhang, Imran Razzak, and Bram Hoex · 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.
DeepSpeed-Chat: Easy, Fast and Affordable RLHF Training of ChatGPT-like Models at All Scales
Zhewei Yao, Reza Yazdani Aminabadi, Olatunji Ruwase, Samyam Rajbhandari, Xiaoxia Wu, Ammar Ahmad Awan, Jeff Rasley, Minjia Zhang, Conglong Li, Connor Holmes, Zhongzhu Zhou, Michael Wyatt, Molly Smith, Lev Kurilenko, Heyang Qin, Masahiro Tanaka, Shuai Che, Shuaiwen Leon Song, and Yuxiong He · 2023
Later among the works it cites.
Total syntheses of polycyclic diterpenes phomopsene, methyl phomopsenonate, and iso-phomopsene via reorganization of c–c single bonds
Jun-Jie Yin, Yun-Peng Wang, Jun Xue, Feng-Fan Zhou, Xing-Qian Shan, Rong Zhu, Kun Fang, Lei Shi, Shu-Yu Zhang, Si-Hua Hou, et al · 2023
Later among the works it cites.
Large language models for chemistry robotics
Naruki Yoshikawa, Marta Skreta, Kourosh Darvish, Sebastian Arellano-Rubach, Zhi Ji, Lasse Bjørn Kristensen, Andrew Zou Li, Yuchi Zhao, Haoping Xu, Artur Kuramshin, et al · 2023
Later among the works it cites.
Shaping the water-harvesting behavior of metal–organic frameworks aided by fine-tuned gpt models
Zhiling Zheng, Ali H Alawadhi, Saumil Chheda, S Ephraim Neumann, Nakul Rampal, Shengchao Liu, Ha L Nguyen, Yen-hsu Lin, Zichao Rong, J Ilja Siepmann, et al · 2023
Later among the works it cites.
Catalytic asymmetric polycyclization of tertiary enamides with silyl enol ethers: Total synthesis of (-)-cephalocyclidin a
Qing-Bo Zhuang, Jin-Rui Tian, Ka Lu, Xiao-Ming Zhang, Fu-Min Zhang, Yong-Qiang Tu, Rong Fan, Zhi-Hao Li, and Yu-Dong Zhang · 2023
Later among the works it cites.
Accelerated chemical science with ai
Seoin Back, Alán Aspuru-Guzik, Michele Ceriotti, Ganna Gryn’ova, Bartosz Grzybowski, Geun Ho Gu, Jason Hein, Kedar Hippalgaonkar, Rodrigo Hormázabal, Yousung Jung, et al · 2024
Closest in time.
Machine learning-aided generative molecular design
Yuanqi Du, Arian R Jamasb, Jeff Guo, Tianfan Fu, Charles Harris, Yingheng Wang, Chenru Duan, Pietro Liò, Philippe Schwaller, and Tom L Blundell · 2024
Closest in time.
Retrosynthesis prediction with an iterative string editing model
Yuqiang Han, Xiaoyang Xu, Chang-Yu Hsieh, Keyan Ding, Hongxia Xu, Renjun Xu, Tingjun Hou, Qiang Zhang, and Huajun Chen · 2024
Closest in time.
Large language models for inorganic synthesis predictions
Seongmin Kim, Yousung Jung, and Joshua Schrier · 2024
Closest in time.
Agustinus Kristiadi, Felix Strieth-Kalthoff, Marta Skreta, Pascal Poupart, Alán Aspuru-Guzik, and Geoff Pleiss · 2024
Closest in time.
3d molecular generation via virtual dynamics
Shuqi Lu, Lin Yao, Xi Chen, Hang Zheng, Di He, and Guolin Ke · 2024
Closest in time.
Augmenting large language models with chemistry tools
Andres M. Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D White, and Philippe Schwaller · 2024
Closest in time.
ToolLLM: Facilitating large language models to master 16000+ real-world APIs
Yujia Qin, Shihao Liang, Yining Ye, Kunlun Zhu, Lan Yan, Yaxi Lu, Yankai Lin, Xin Cong, Xiangru Tang, Bill Qian, Sihan Zhao, Lauren Hong, Runchu Tian, Ruobing Xie, Jie Zhou, Mark Gerstein, dahai li, Zhiyuan Liu, and Maosong Sun · 2024
Closest in time.
Accelerated end-to-end chemical synthesis development with large language models, 2024
Yixiang Ruan, Chenyin Lu, Ning Xu, Jian Zhang, Jun Xuan, Jianzhang Pan, Qun Fang, Hanyu Gao, Xiaodong Shen, Ning Ye, et al · 2024
Closest in time.
Botao Yu, Frazier N Baker, Ziqi Chen, Xia Ning, and Huan Sun · 2024
Closest in time.
Unimot: Unified molecule-text language model with discrete token representation
Juzheng Zhang, Yatao Bian, Yongqiang Chen, and Quanming Yao · 2024
Closest in time.