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Chemistry

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Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Amol Thakkar, Veronika Chadimova, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond

Version 1 posted 30 September 2020

935

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Chemistry

Working Paper

Learning Machine Reasoning for Bioactivity Prediction of Chemicals

Suman Chakravarti

Version 1 posted 08 May 2020

639

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Chemistry

Working Paper

Novel Development of Predictive Feature Fingerprints to Identify Chemistry-Based Features for Effective Drug Design of SARS-CoV-2 Target Antagonists and Inhibitors Using Machine Learning

Kelvin Cooper, Christopher Baddeley, Bernie French, Katherine Gibson, James Golden, Thiam Lee, Sadrach Pierre, Brent Weiss, Jason Yang

Version 1 posted 29 October 2020

707

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Chemistry

Working Paper

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

Version 1 posted 12 August 2020

2,764

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Chemistry

Working Paper

Transformer: Linking Atom Mapping and Neural Machine Translation

Chengyun Zhang, Ling Wang, Yejian Wu, Yun Zhang, An Su, Hongliang Duan

Version 1 posted 03 November 2020

601

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1

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Chemistry

Working Paper

Predicting Chemical Reaction Outcomes: A Grammar Ontology-based Transformer Framework

Vipul Mann, Venkat Venkatasubramanian

Version 1 posted 22 September 2020

2,201

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Chemistry

Working Paper

Materials Genes of Heterogeneous Catalysis from Clean Experiments and Artificial Intelligence

Lucas Foppa, Luca Ghiringhelli, Frank Girgsdies, Maike Hashagen, Pierre Kube, Michael Hävecker, Spencer J. Carey, Andrey Tarasov, Peter Kraus, Frank Rosowski, Robert Schlögl, Annette Trunschke, Matthias Scheffler

Version 1 posted 17 February 2021

544

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Chemistry

Working Paper

LigGPT: Molecular Generation using a Transformer-Decoder Model

Viraj Bagal, Rishal Aggarwal, P. K. Vinod, U. Deva Priyakumar

Version 1 posted 11 May 2021

4,631

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6

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Chemistry

Working Paper

Artificial Intelligence Guided De Novo Molecular Design Targeting COVID-19

Srilok Srinivasan, Rohit Batra, Henry Chan, Ganesh Kamath, Mathew J. Cherukara, Subramanian Sankaranarayanan

Version 1 posted 30 June 2020

1,301

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Chemistry

Working Paper

Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments

Leroy Cronin, Vasilios Duros, Jonathan Grizou, Abhishek Sharma, Hessam Mehr, Andrius Bubliauskas, Przemysław Frei, Haralampos N. Miras

Version 1 posted 13 February 2019

1,280

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184 results in artificial intelligence in Keywords: artificial intelligence

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Learning Machine Reasoning for Bioactivity Prediction of Chemicals

Novel Development of Predictive Feature Fingerprints to Identify Chemistry-Based Features for Effective Drug Design of SARS-CoV-2 Target Antagonists and Inhibitors Using Machine Learning

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Transformer: Linking Atom Mapping and Neural Machine Translation

Predicting Chemical Reaction Outcomes: A Grammar Ontology-based Transformer Framework

Materials Genes of Heterogeneous Catalysis from Clean Experiments and Artificial Intelligence

LigGPT: Molecular Generation using a Transformer-Decoder Model

Artificial Intelligence Guided De Novo Molecular Design Targeting COVID-19

Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments

184 results in Keywords: artificial intelligence