E-LIB Suche - Ergebnisse für: Janet, Paul

1

Elements of morals: with special application of the moral l..:

Janet, Paul ; Corson, C. R , 1884

Link: https://search.ebscohost..

2

Transfer learning with graph neural networks for improved m..:

Buterez, David ; Janet, Jon Paul ; Kiddle, Steven J...
Nature Communications. 15 (2024) 1 - p. , 2024

Link: https://doi.org/10.1038/..

3

HSQC Spectra Simulation and Matching for Molecular Identifi..:

Priessner, Martin ; Lewis, Richard J. ; Johansson, Magnus J....
Journal of Chemical Information and Modeling. 64 (2024) 8 - p. 3180-3191 , 2024

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

4

Reinvent 4: Modern AI–driven generative molecule design:

Loeffler, Hannes H. ; He, Jiazhen ; Tibo, Alessandro...
Journal of Cheminformatics. 16 (2024) 1 - p. , 2024

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

5

Sample efficient reinforcement learning with active learnin..:

Dodds, Michael ; Guo, Jeff ; Löhr, Thomas...
Chemical Science. 15 (2024) 11 - p. 4146-4160 , 2024

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

6

Combining structural and coevolution information to unveil ..:

La Sala, Giuseppina ; Pfleger, Christopher ; Käck, Helena...
Chemical Science. 14 (2023) 25 - p. 7057-7067 , 2023

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

7

Artificial intelligence in molecular de novo design: Integr..:

Janet, Jon Paul ; Mervin, Lewis ; Engkvist, Ola
Current Opinion in Structural Biology. 80 (2023) - p. 102575 , 2023

Link: https://doi.org/10.1016/..

8

Automated relative binding free energy calculations from SM..:

Moore, J. Harry ; Margreitter, Christian ; Janet, Jon Paul...
Communications Chemistry. 6 (2023) 1 - p. , 2023

Link: https://doi.org/10.1038/..

9

Modelling local and general quantum mechanical properties w..:

Buterez, David ; Janet, Jon Paul ; Kiddle, Steven J...
Communications Chemistry. 6 (2023) 1 - p. , 2023

Link: https://doi.org/10.1038/..

10

MF-PCBA: Multifidelity High-Throughput Screening Benchmarks..:

Buterez, David ; Janet, Jon Paul ; Kiddle, Steven J..
Journal of Chemical Information and Modeling. 63 (2023) 9 - p. 2667-2678 , 2023

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

11

Link-INVENT: generative linker design with reinforcement le..:

Guo, Jeff ; Knuth, Franziska ; Margreitter, Christian...
Digital Discovery. 2 (2023) 2 - p. 392-408 , 2023

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

12

Ligand additivity relationships enable efficient exploratio..:

Arunachalam, Naveen ; Gugler, Stefan ; Taylor, Michael G....
The Journal of Chemical Physics. 157 (2022) 18 - p. , 2022

Link: https://doi.org/10.1063/..

13

Representations and strategies for transferable machine lea..:

Harper, Daniel R. ; Nandy, Aditya ; Arunachalam, Naveen...
The Journal of Chemical Physics. 156 (2022) 7 - p. , 2022

Link: https://doi.org/10.1063/..

14

Improving de novo molecular design with curriculum learning:

Guo, Jeff ; Fialková, Vendy ; Arango, Juan Diego...
Nature Machine Intelligence. 4 (2022) 6 - p. 555-563 , 2022

Link: https://doi.org/10.1038/..

15

Author Correction: Improving de novo molecular design with ..:

Guo, Jeff ; Fialková, Vendy ; Arango, Juan Diego...
Nature Machine Intelligence. 4 (2022) 8 - p. 731-731 , 2022

Link: https://doi.org/10.1038/..