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Schwaller, Philippe
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1

Augmenting large language models with chemistry tools:

M. Bran, Andres ; Cox, Sam ; Schilter, Oliver...
Nature Machine Intelligence.  6 (2024)  5 - p. 525-535 , 2024
Link: https://doi.org/10.1038/..
 
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2

Machine learning-aided generative molecular design:

Du, Yuanqi ; Jamasb, Arian R. ; Guo, Jeff...
Nature Machine Intelligence.  6 (2024)  6 - p. 589-604 , 2024
Link: https://doi.org/10.1038/..
 
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3

Accelerated chemical science with AI:

Back, Seoin ; Aspuru-Guzik, Alán ; Ceriotti, Michele...
Digital Discovery.  3 (2024)  1 - p. 23-33 , 2024
Link: https://doi.org/10.1039/..
 
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4

CMD + V for chemistry: Image to chemical structure conversi..:

Schilter, Oliver Tobias ; Laino, Teodoro ; Schwaller, Philippe
Applied AI Letters.  5 (2024)  1 - p. , 2024
Link: https://doi.org/10.1002/..
 
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5

Bayesian optimisation for additive screening and yield impr..:

Ranković, Bojana ; Griffiths, Ryan-Rhys ; Moss, Henry B..
Digital Discovery.  3 (2024)  4 - p. 654-666 , 2024
Link: https://doi.org/10.1039/..
 
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6

Interpreting chemisorption strength with AutoML-based featu..:

Li, Zhuo ; Zhao, Changquan ; Wang, Haikun...
Proceedings of the National Academy of Sciences.  121 (2024)  12 - p. , 2024
Link: https://doi.org/10.1073/..
 
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7

Language models can identify enzymatic binding sites in pro..:

Nana Teukam, Yves Gaetan ; Kwate Dassi, Loïc ; Manica, Matteo...
Computational and Structural Biotechnology Journal.  23 (2024)  - p. 1929-1937 , 2024
Link: https://doi.org/10.1016/..
 
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8

Augmented Memory: Sample-Efficient Generative Molecular Des..:

Guo, Jeff ; Schwaller, Philippe
JACS Au.  4 (2024)  6 - p. 2160-2172 , 2024
Link: https://doi.org/10.1021/..
 
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9

Completion of partial chemical equations:

Zipoli, Federico ; Ayadi, Zeineb ; Schwaller, Philippe..
Machine Learning: Science and Technology.  5 (2024)  2 - p. 025071 , 2024
Link: https://doi.org/10.1088/..
 
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10

Molecular hypergraph neural networks:

Chen, Junwu ; Schwaller, Philippe
The Journal of Chemical Physics.  160 (2024)  14 - p. , 2024
Link: https://doi.org/10.1063/..
 
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11

Leveraging large language models for predictive chemistry:

Jablonka, Kevin Maik ; Schwaller, Philippe ; Ortega-Guerrero, Andres.
Nature Machine Intelligence.  6 (2024)  2 - p. 161-169 , 2024
Link: https://doi.org/10.1038/..
 
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12

From intuition to AI: evolution of small molecule represent..:

McGibbon, Miles ; Shave, Steven ; Dong, Jie...
Briefings in Bioinformatics.  25 (2023)  1 - p. , 2023
Link: https://doi.org/10.1093/..
 
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13

Fuelling the Digital Chemistry Revolution with Language Mod..:

Cardinale, Antonio ; Castrogiovanni, Alessandro ; Gaudin, Theophile...
CHIMIA.  77 (2023)  7/8 - p. 484 , 2023
Link: https://doi.org/10.2533/..
 
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14

Alchemical analysis of FDA approved drugs:

Orsi, Markus ; Probst, Daniel ; Schwaller, Philippe.
Digital Discovery.  2 (2023)  5 - p. 1289-1296 , 2023
Link: https://doi.org/10.1039/..
 
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15

Bayesian Optimization for Chemical Reactions:

Guo, Jeff ; Ranković, Bojana ; Schwaller, Philippe
CHIMIA.  77 (2023)  1/2 - p. 31 , 2023
Link: https://doi.org/10.2533/..
 
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