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Organic Chemistry

Working Paper

Improve retrosynthesis planning with a molecular editing language

Jiacheng Xiong, Wei Zhang, Zunyun Fu, Jiatao Huang, Xiangtai Kong, Yitian Wang, Zhaoping Xiong, Mingyue Zheng

Version 1 posted 26 December 2023

871

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Theoretical and Computational Chemistry

Working Paper

Multi-task ADME/PK Prediction at Industrial Scale: Leveraging Large and Diverse Experimental Datasets

Moritz Walter, Jens Markus Borghardt, Lina Humbeck, Miha Skalic

Version 1 posted 12 January 2024

1,335

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1

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Theoretical and Computational Chemistry

Working Paper

When yield prediction does not yield prediction: an overview of the current challenges

Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor Tetko

Version 1 posted 21 September 2023

606

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Theoretical and Computational Chemistry

Working Paper

TransPTM: a Transformer-Based Model for Non-Histone Acetylation Site Prediction

Lingkuan Meng, Xingjian Chen, Ke Cheng, Nanjun Chen, Zetian Zheng, Fuzhou Wang, Hongyan Sun, Ka-Chun Wong

Version 1 posted 04 October 2023

328

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1

Citations

Biological and Medicinal Chemistry

Working Paper

De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence

Navneet Bung, Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, Arijit Roy

Version 2 posted 27 March 2020

2,547

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Data-Driven Drug Repurposing for COVID-19

Raghvendra Mall, Abdurrahman Elbasir, Hossam Al Meer, Sanjay Chawla, Ehsan Ullah

Version 1 posted 16 July 2020

746

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Energy

Working Paper

Graph Neural Networks for Prediction of Fuel Ignition Quality

Artur Schweidtmann, Jan Rittig, Andrea König, Martin Grohe, Alexander Mitsos, Manuel Dahmen

Version 1 posted 13 May 2020

1,271

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Theoretical and Computational Chemistry

Working Paper

Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model

Ryther Anderson, Achay Biong, Diego Gómez-Gualdrón

Version 1 posted 27 September 2019

849

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Analytical Chemistry

Working Paper

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 2 posted 30 July 2019

1,947

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1

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Theoretical and Computational Chemistry

Working Paper

A Physics-Infused Deep Learning Model for the Prediction of Refractive Indices and Its Use for the Large-Scale Screening of Organic Compound Space

Mojtaba Haghighatlari, Gaurav Vishwakarma, Mohammad Atif Faiz Afzal, Johannes Hachmann

Version 1 posted 08 July 2019

1,056

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Refine Search

217 results in Deep learning in Keywords: Deep learning

Improve retrosynthesis planning with a molecular editing language

Multi-task ADME/PK Prediction at Industrial Scale: Leveraging Large and Diverse Experimental Datasets

When yield prediction does not yield prediction: an overview of the current challenges

TransPTM: a Transformer-Based Model for Non-Histone Acetylation Site Prediction

De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence

Data-Driven Drug Repurposing for COVID-19

Graph Neural Networks for Prediction of Fuel Ignition Quality

Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

A Physics-Infused Deep Learning Model for the Prediction of Refractive Indices and Its Use for the Large-Scale Screening of Organic Compound Space

217 results in Keywords: Deep learning