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Computer Science

Working Paper

Advancing Safety-Critical Scenario Generation for Autonomous Vehicle Testing: Integrating In-Depth Crash Data and Advanced Generative Models

X. Zhang

Version 1 posted 28 August 2025

55

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Chemistry

Protocol/Methodology

Deep Learning-Enabled Rational Design of Perovskite-Based Photocatalysts for Efficient Organic Transformations

X. Zhang

Version 1 posted 24 June 2025

15

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Chemistry

Working Paper

Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds

Anh-Tien Ton, Francesco Gentile, Michael Hsing, Fuqiang Ban, Artem Cherkasov

Version 1 posted 19 February 2020

2,859

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7

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Chemistry

Working Paper

DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

Version 2 posted 23 July 2021

1,266

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Chemistry

Working Paper

Evaluating the Performance of a Transformer-based Organic Reaction Prediction Model

William Borrelli, Joshua Schrier

Version 1 posted 29 June 2021

1,980

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1

Citations

Chemistry

Working Paper

Transferable Multi-level Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multi-task Learning

Ziteng Liu, Liqiang Lin, Qingqing Jia, Zheng Cheng, Yanyan Jiang, Yanwen Guo, Jing Ma

Version 2 posted 25 February 2021

3,215

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Chemistry

Working Paper

3D Dense Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions

Ankur Gupta, Krishnan Raghavachari

Version 1 posted 20 May 2021

671

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Chemistry

Working Paper

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava Urala Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann

Version 1 posted 26 June 2019

2,103

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2

Citations

Chemistry

Working Paper

Deep Reinforcement Learning for Multiparameter Optimization in de novo Drug Design

Niclas Ståhl, Göran Falkman, Alexander Karlsson, Gunnar Mathiason, Jonas Boström

Version 2 posted 30 April 2019

3,599

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Chemistry

Working Paper

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

Xuhan Liu, Kai Ye, Herman Van Vlijmen, Adriaan P. IJzerman, Gerard JP Van westen

Version 3 posted 16 April 2019

1,526

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Refine Search

275 results in Deep Learning in Keywords: Deep Learning

Advancing Safety-Critical Scenario Generation for Autonomous Vehicle Testing: Integrating In-Depth Crash Data and Advanced Generative Models

Deep Learning-Enabled Rational Design of Perovskite-Based Photocatalysts for Efficient Organic Transformations

Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds

DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers

Evaluating the Performance of a Transformer-based Organic Reaction Prediction Model

Transferable Multi-level Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multi-task Learning

3D Dense Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Deep Reinforcement Learning for Multiparameter Optimization in de novo Drug Design

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

275 results in Keywords: Deep Learning