Molecule design for next generation solar cells using machine learning approaches trained on large scale screening databases

The influence of sorbitol doping on aggregation and electronic properties of PEDOT:PSS: a theoretical study

Autorzy: Pascal Friederich, Salvador León, José Darío Perea, Loïc M Roch, Alán Aspuru-Guzik
Opublikowane w: Machine Learning: Science and Technology, Numer 2/1, 2021, Strona(/y) 01LT01, ISSN 2632-2153
Wydawca: IOPScience
DOI: 10.1088/2632-2153/ab983b

Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex

Autorzy: Gabriel dos Passos Gomes; David Balcells; Pascal Friederich; Pascal Friederich; Riccardo De Bin; Alán Aspuru-Guzik
Opublikowane w: Chemical science, Numer 11 (18), 2020, Strona(/y) 4584-4601
Wydawca: Royal Society of Chemistry
DOI: 10.5445/ir/1000120990

Neural message passing on high order paths

Autorzy: Daniel Flam-Shepherd, Tony C. Wu, Pascal Friederich, Alan Aspuru-Guzik
Opublikowane w: Machine Learning: Science and Technology, Numer 2, 2021, Strona(/y) 045009, ISSN 2632-2153
Wydawca: IOP Publishing Ltd
DOI: 10.1088/2632-2153/abf5b8

Graph neural networks in TensorFlow-Keras with RaggedTensor representation (kgcnn)

Autorzy: Patrick Reiser; André Eberhard; Pascal Friederich
Opublikowane w: Software Impacts, Numer 9, 2021, Strona(/y) 100095, ISSN 2665-9638
Wydawca: Elsevier
DOI: 10.5445/ir/1000138684

Disorder compensation controls doping efficiency in organic semiconductors

Autorzy: Artem Fediai, Franz Symalla, Pascal Friederich, Wolfgang Wenzel
Opublikowane w: Nature Communications, Numer 10/1, 2019, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-019-12526-6

Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation

Autorzy: Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, Alan Aspuru-Guzik
Opublikowane w: Machine Learning: Science and Technology, Numer 1/4, 2020, Strona(/y) 045024, ISSN 2632-2153
Wydawca: IOP Science
DOI: 10.1088/2632-2153/aba947

From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning

Autorzy: Loïc M. Roch, Semion K. Saikin, Florian Häse, Pascal Friederich, Randall H. Goldsmith, Salvador León, Alán Aspuru-Guzik
Opublikowane w: ACS Nano, Numer 14/6, 2020, Strona(/y) 6589-6598, ISSN 1936-0851
Wydawca: American Chemical Society
DOI: 10.1021/acsnano.0c00384

Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations

Autorzy: Jingbai Li; Patrick Reiser; Benjamin R. Boswell; André Eberhard; Noah Z. Burns; Pascal Friederich; Steven A. Lopez
Opublikowane w: Chemical Science, Numer 12, 2021, Strona(/y) 5302-5314, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.5445/ir/1000131877

Design rules for high mobility xanthene-based hole transport materials

Autorzy: Daniel P. Tabor, Valerie A. Chiykowski, Pascal Friederich, Yang Cao, David J. Dvorak, Curtis P. Berlinguette, Alán Aspuru-Guzik
Opublikowane w: Chemical Science, Numer 10/36, 2019, Strona(/y) 8360-8366, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c9sc01491h

Optical and Electrical Measurements Reveal the Orientation Mechanism of Homoleptic Iridium-Carbene Complexes

Autorzy: Markus Schmid, Kristoffer Harms, Carl Degitz, Thomas Morgenstern, Alexander Hofmann, Pascal Friederich, Hans-Hermann Johannes, Wolfgang Wenzel, Wolfgang Kowalsky, Wolfgang Brütting
Opublikowane w: ACS Applied Materials & Interfaces, Numer 12/46, 2020, Strona(/y) 51709-51718, ISSN 1944-8244
Wydawca: American Chemical Society
DOI: 10.1021/acsami.0c14613

Scientific intuition inspired by machine learning generated hypotheses

Autorzy: Pascal Friederich, Mario Krenn, Isaac Tamblyn, Alan Aspuru-Guzik
Opublikowane w: Machine Learning: Science and Technology, 2021, ISSN 2632-2153
Wydawca: IOP Publishing
DOI: 10.1088/2632-2153/abda08

Machine learning for rapid discovery of laminar flowchannel wall modifications that enhance heattransfer

Autorzy: Matthias Schniewind, Alexander Stroh, Bradley P. Ladewig, Pascal Friederich
Opublikowane w: arXiv preprint, 2021, Strona(/y) -
Wydawca: -

Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space

Autorzy: Nigam, AkshatKumar; Friederich, Pascal; Krenn, Mario; Aspuru-Guzik, Alán
Opublikowane w: Numer 2, 2020
Wydawca: ICLR

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