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

Project Information

MolDesign

Grant agreement ID: 795206

DOI

10.3030/795206

Project closed

EC signature date 28 March 2018

Start date 1 April 2018

End date 1 January 2022

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 208 963,50

EU contribution

€ 208 963,50

Coordinated by

KARLSRUHER INSTITUT FUER TECHNOLOGIE
Germany

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (11)

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

Author(s): Pascal Friederich, Salvador León, José Darío Perea, Loïc M Roch, Alán Aspuru-Guzik
Published in: Machine Learning: Science and Technology, Issue 2/1, 2021, Page(s) 01LT01, ISSN 2632-2153
Publisher: IOPScience
DOI: 10.1088/2632-2153/ab983b

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

Author(s): Gabriel dos Passos Gomes; David Balcells; Pascal Friederich; Pascal Friederich; Riccardo De Bin; Alán Aspuru-Guzik
Published in: Chemical science, Issue 11 (18), 2020, Page(s) 4584-4601
Publisher: Royal Society of Chemistry
DOI: 10.5445/ir/1000120990

Neural message passing on high order paths

Author(s): Daniel Flam-Shepherd, Tony C. Wu, Pascal Friederich, Alan Aspuru-Guzik
Published in: Machine Learning: Science and Technology, Issue 2, 2021, Page(s) 045009, ISSN 2632-2153
Publisher: IOP Publishing Ltd
DOI: 10.1088/2632-2153/abf5b8

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

Author(s): Patrick Reiser; André Eberhard; Pascal Friederich
Published in: Software Impacts, Issue 9, 2021, Page(s) 100095, ISSN 2665-9638
Publisher: Elsevier
DOI: 10.5445/ir/1000138684

Disorder compensation controls doping efficiency in organic semiconductors

Author(s): Artem Fediai, Franz Symalla, Pascal Friederich, Wolfgang Wenzel
Published in: Nature Communications, Issue 10/1, 2019, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-019-12526-6

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

Author(s): Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, Alan Aspuru-Guzik
Published in: Machine Learning: Science and Technology, Issue 1/4, 2020, Page(s) 045024, ISSN 2632-2153
Publisher: IOP Science
DOI: 10.1088/2632-2153/aba947

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

Author(s): Loïc M. Roch, Semion K. Saikin, Florian Häse, Pascal Friederich, Randall H. Goldsmith, Salvador León, Alán Aspuru-Guzik
Published in: ACS Nano, Issue 14/6, 2020, Page(s) 6589-6598, ISSN 1936-0851
Publisher: American Chemical Society
DOI: 10.1021/acsnano.0c00384

Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations

Author(s): Jingbai Li; Patrick Reiser; Benjamin R. Boswell; André Eberhard; Noah Z. Burns; Pascal Friederich; Steven A. Lopez
Published in: Chemical Science, Issue 12, 2021, Page(s) 5302-5314, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.5445/ir/1000131877

Design rules for high mobility xanthene-based hole transport materials

Author(s): Daniel P. Tabor, Valerie A. Chiykowski, Pascal Friederich, Yang Cao, David J. Dvorak, Curtis P. Berlinguette, Alán Aspuru-Guzik
Published in: Chemical Science, Issue 10/36, 2019, Page(s) 8360-8366, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9sc01491h

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

Author(s): Markus Schmid, Kristoffer Harms, Carl Degitz, Thomas Morgenstern, Alexander Hofmann, Pascal Friederich, Hans-Hermann Johannes, Wolfgang Wenzel, Wolfgang Kowalsky, Wolfgang Brütting
Published in: ACS Applied Materials & Interfaces, Issue 12/46, 2020, Page(s) 51709-51718, ISSN 1944-8244
Publisher: American Chemical Society
DOI: 10.1021/acsami.0c14613

Scientific intuition inspired by machine learning generated hypotheses

Author(s): Pascal Friederich, Mario Krenn, Isaac Tamblyn, Alan Aspuru-Guzik
Published in: Machine Learning: Science and Technology, 2021, ISSN 2632-2153
Publisher: IOP Publishing
DOI: 10.1088/2632-2153/abda08

Other (1)

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

Author(s): Matthias Schniewind, Alexander Stroh, Bradley P. Ladewig, Pascal Friederich
Published in: arXiv preprint, 2021, Page(s) -
Publisher: -

Conference proceedings (1)

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

Author(s): Nigam, AkshatKumar; Friederich, Pascal; Krenn, Mario; Aspuru-Guzik, Alán
Published in: Issue 2, 2020
Publisher: ICLR