E-LIB Suche - Ergebnisse für: Bjerrum, Esben Jannik

1

Faster and more diverse de novo molecular optimization with..:

Bjerrum, Esben Jannik ; Margreitter, Christian ; Blaschke, Thomas..
Journal of Computer-Aided Molecular Design. 37 (2023) 8 - p. 373-394 , 2023

Link: https://doi.org/10.1007/..

2

Transformer-based molecular optimization beyond matched mol..:

He, Jiazhen ; Nittinger, Eva ; Tyrchan, Christian...
Journal of Cheminformatics. 14 (2022) 1 - p. , 2022

Link: https://doi.org/10.1186/..

3

Human-in-the-loop assisted de novo molecular design:

Sundin, Iiris ; Voronov, Alexey ; Xiao, Haoping...
Journal of Cheminformatics. 14 (2022) 1 - p. , 2022

Link: https://doi.org/10.1186/..

4

Chemformer: a pre-trained transformer for computational che..:

Irwin, Ross ; Dimitriadis, Spyridon ; He, Jiazhen.
Machine Learning: Science and Technology. 3 (2022) 1 - p. 015022 , 2022

Link: https://doi.org/10.1088/..

5

Retrosynthetic accessibility score (RAscore) – rapid machin..:

Thakkar, Amol ; Chadimová, Veronika ; Bjerrum, Esben Jannik..
Chemical Science. 12 (2021) 9 - p. 3339-3349 , 2021

Link: https://doi.org/10.1039/..

6

Molecular optimization by capturing chemist's intuition usi..:

He, Jiazhen ; You, Huifang ; Sandström, Emil...
Journal of Cheminformatics. 13 (2021) 1 - p. , 2021

Link: https://doi.org/10.1186/..

7

LibINVENT: Reaction-based Generative Scaffold Decoration fo..:

Fialková, Vendy ; Zhao, Jiaxi ; Papadopoulos, Kostas...
Journal of Chemical Information and Modeling. 62 (2021) 9 - p. 2046-2063 , 2021

Link: https://doi.org/10.1021/..

8

Artificial applicability labels for improving policies in r..:

Bjerrum, Esben Jannik ; Thakkar, Amol ; Engkvist, Ola
Machine Learning: Science and Technology. 2 (2020) 1 - p. 017001 , 2020

Link: https://doi.org/10.1088/..

9

Datasets and their influence on the development of computer..:

Thakkar, Amol ; Kogej, Thierry ; Reymond, Jean-Louis..
Chemical Science. 11 (2020) 1 - p. 154-168 , 2020

Link: https://doi.org/10.1039/..

10

Practical notes on building molecular graph generative mode..:

Mercado, Rocío ; Rastemo, Tobias ; Lindelöf, Edvard...
Applied AI Letters. 1 (2020) 2 - p. , 2020

Link: https://doi.org/10.1002/..

11

SMILES-based deep generative scaffold decorator for de-novo..:

Arús-Pous, Josep ; Patronov, Atanas ; Bjerrum, Esben Jannik...
Journal of Cheminformatics. 12 (2020) 1 - p. , 2020

Link: https://doi.org/10.1186/..

12

"Ring Breaker": Neural Network Driven Synthesis Prediction ..:

Thakkar, Amol ; Selmi, Nidhal ; Reymond, Jean-Louis..
Journal of Medicinal Chemistry. 63 (2020) 16 - p. 8791-8808 , 2020

Link: https://doi.org/10.1021/..

13

Applications of Deep-Learning in Exploiting Large-Scale and..:

David, Laurianne ; Arús-Pous, Josep ; Karlsson, Johan...
Frontiers in Pharmacology. 10 (2019) - p. , 2019

Link: https://doi.org/10.3389/..

14

De Novo Molecular Design by Combining Deep Autoencoder Recu..:

Sattarov, Boris ; Baskin, Igor I. ; Horvath, Dragos...
Journal of Chemical Information and Modeling. 59 (2019) 3 - p. 1182-1196 , 2019

Link: https://doi.org/10.1021/..

15

Neural Network Guided Tree-Search Policies for Synthesis Pl..:

, In: Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions; Lecture Notes in Computer Science,

Thakkar, Amol ; Bjerrum, Esben Jannik ; Engkvist, Ola. - p. 721-724 , 2019

Link: https://doi.org/10.1007/..