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Clevert, Djork-Arné
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1

Models Matter: the impact of single-step retrosynthesis on ..:

Torren-Peraire, Paula ; Hassen, Alan Kai ; Genheden, Samuel...
Digital Discovery.  3 (2024)  3 - p. 558-572 , 2024
Link: https://doi.org/10.1039/..
 
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2

A fast machine learning dataloader for epigenetic tracks fr..:

Retel, Joren Sebastian ; Poehlmann, Andreas ; Chiou, Josh...
Bioinformatics.  40 (2024)  1 - p. , 2024
Link: https://doi.org/10.1093/..
 
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3

A data science roadmap for open science organizations engag..:

Edfeldt, Kristina ; Edwards, Aled M. ; Engkvist, Ola...
Nature Communications.  15 (2024)  1 - p. , 2024
Link: https://doi.org/10.1038/..
 
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4

PypKa server: online pKa predictions and biomolecular struc..:

Reis, Pedro B P S ; Clevert, Djork-Arné ; Machuqueiro, Miguel
Nucleic Acids Research.  52 (2024)  W1 - p. W294-W298 , 2024
Link: https://doi.org/10.1093/..
 
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5

Benchmarking deep learning models and classical de novo seq..:

, In: Proceedings of the 14th ACM International Conference on Bioinformatics, Computational Biology, and Health Informatics,
Xue, Liang ; Bordyuh, Mykola ; Clevert, Djork-Arne. - p. 1 ff. , 2023
Link: https://dl.acm.org/doi/1..
 
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6

Introduction to the Special Issue: AI Meets Toxicology:

Klambauer, Günter ; Clevert, Djork-Arné ; Shah, Imran..
Chemical Research in Toxicology.  36 (2023)  8 - p. 1163-1167 , 2023
Link: https://doi.org/10.1021/..
 
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7

Equivariant Graph Neural Networks for Toxicity Prediction:

Cremer, Julian ; Medrano Sandonas, Leonardo ; Tkatchenko, Alexandre..
Chemical Research in Toxicology.  , 2023
Link: https://doi.org/10.1021/..
 
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8

Explaining, Evaluating and Enhancing Neural Networks' Learn..:

, In: Artificial Neural Networks and Machine Learning – ICANN 2023; Lecture Notes in Computer Science,
Bertolini, Marco ; Clevert, Djork-Arnè ; Montanari, Floriane - p. 269-287 , 2023
Link: https://doi.org/10.1007/..
 
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9

Cell morphology-guided de novo hit design by conditioning G..:

Marin Zapata, Paula A. ; Méndez-Lucio, Oscar ; Le, Tuan...
Digital Discovery.  2 (2023)  1 - p. 91-102 , 2023
Link: https://doi.org/10.1039/..
 
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10

Reagent prediction with a molecular transformer improves re..:

Andronov, Mikhail ; Voinarovska, Varvara ; Andronova, Natalia...
Chemical Science.  14 (2023)  12 - p. 3235-3246 , 2023
Link: https://doi.org/10.1039/..
 
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11

Artificial intelligence for natural product drug discovery:

Mullowney, Michael W. ; Duncan, Katherine R. ; Elsayed, Somayah S....
Nature Reviews Drug Discovery.  22 (2023)  11 - p. 895-916 , 2023
Link: https://doi.org/10.1038/..
 
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12

MELLODDY: Cross-pharma Federated Learning at Unprecedented ..:

Heyndrickx, Wouter ; Mervin, Lewis ; Morawietz, Tobias...
Journal of Chemical Information and Modeling.  64 (2023)  7 - p. 2331-2344 , 2023
Link: https://doi.org/10.1021/..
 
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13

Deep representation learning determines drug mechanism of a..:

Wong, Daniel R. ; Logan, David J. ; Hariharan, Santosh...
Digital Discovery.  2 (2023)  5 - p. 1354-1367 , 2023
Link: https://doi.org/10.1039/..
 
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14

Artificial Intelligence Meets Toxicology:

Tetko, Igor V. ; Klambauer, Günter ; Clevert, Djork-Arné..
Chemical Research in Toxicology.  35 (2022)  8 - p. 1289-1290 , 2022
Link: https://doi.org/10.1021/..
 
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15

A Fast and Interpretable Deep Learning Approach for Accurat..:

Reis, Pedro B.P.S. ; Bertolini, Marco ; Montanari, Floriane...
Journal of Chemical Theory and Computation.  18 (2022)  8 - p. 5068-5078 , 2022
Link: https://doi.org/10.1021/..
 
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