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Theoretical and Computational Chemistry

Working Paper

Img2Mol - Accurate SMILES Recognition from Molecular Graphical Depictions

Djork-Arné Clevert, Tuan Le, Robin Winter, Floriane Montanari

Version 1 posted 29 March 2021

1,506

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1

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Theoretical and Computational Chemistry

Working Paper

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

Paul Kim, Robin Winter, Djork-Arné Clevert

Version 1 posted 08 January 2020

1,713

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2

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Organic Chemistry

Working Paper

Reagent Prediction with a Molecular Transformer Improves Reaction Data Quality

Mikhail Andronov, Varvara Voinarovska, Natalia Andronova, Michael Wand, Djork-Arné Clevert, Jürgen Schmidhuber

Version 1 posted 14 November 2022

469

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Theoretical and Computational Chemistry

Working Paper

Multi-task Proteochemometric Modelling

Anastasia Pentina, Djork-Arné Clevert

Version 1 posted 16 February 2022

577

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Theoretical and Computational Chemistry

Working Paper

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Alan Kai Hassen, Martin Sicho, Yorick J. van Aalst, Mirjam C.W. Huizenga, Darcy N.R. Reynolds, Sohvi Luukkonen, Andrius Bernatavicius, Djork-Arné Clevert, Antonius P.A. Janssen, Gerard J.P. van Westen, Mike Preuss

Version 1 posted 05 March 2024

538

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Theoretical and Computational Chemistry

Working Paper

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé, Djork-Arné Clevert

Version 1 posted 10 April 2019

1,211

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Biological and Medicinal Chemistry

Working Paper

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

Floriane Montanari, Lara Kuhnke, Antonius ter Laak, Djork-Arné Clevert

Version 1 posted 02 August 2019

805

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Theoretical and Computational Chemistry

Review

Equivariant Graph Neural Networks for Toxicity Prediction

Julian Cremer, Leonardo Medrano Sandonas, Alexandre Tkatchenko, Djork-Arne Clevert, Gianni de Fabritiis

Version 2 posted 17 July 2023

1,422

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures

Tuan Le, Robin Winter, Frank Noé, Djork-Arné Clevert

Version 2 posted 18 May 2020

1,133

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Theoretical and Computational Chemistry

Working Paper

A reagent-driven visual method for analyzing chemical reaction data

Mikhail Andronov, Natalia Andronova, Michael Wand, Jürgen Schmidhuber, Djork-Arné Clevert

Version 1 posted 24 January 2024

356

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15 results in Djork-Arné Clevert in Authors: Djork-Arné Clevert

Img2Mol - Accurate SMILES Recognition from Molecular Graphical Depictions

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

Reagent Prediction with a Molecular Transformer Improves Reaction Data Quality

Multi-task Proteochemometric Modelling

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

Equivariant Graph Neural Networks for Toxicity Prediction

Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures

A reagent-driven visual method for analyzing chemical reaction data

15 results in Authors: Djork-Arné Clevert