Ohcanbohtosat - Pascal Friederich

De Novo Calculation of the Charge Carrier Mobility in Amorphous Small Molecule Organic Semiconductors Dahkki Simon Kaiser, Tobias Neumann, Franz Symalla, Tobias Schlöder, Artem Fediai, Pascal Friederich, Pascal Friederich, Wolfgang Wenzel

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Disorder compensation controls doping efficiency in organic semiconductors Dahkki Artem Fediai, Franz Symalla, Pascal Friederich, Wolfgang Wenzel

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3DSC - a dataset of superconductors including crystal structures Dahkki Timo Sommer, Roland Willa, Jörg Schmalian, Pascal Friederich

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Symmetry-aware Bayesian flow networks for crystal generation Dahkki Laura Ruple, Luca Torresi, Henrik Schopmans, Pascal Friederich

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Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction Dahkki Saientan Bag, Pascal Friederich, Ivan Kondov, Wolfgang Wenzel

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Development of aluminum oxide slurries for additive manufacturing by Bayesian optimization Dahkki Johannes Schubert, Pascal Friederich, Benedikt Burchard, Frederik Zanger

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Designing and understanding light-harvesting devices with machine learning Dahkki Florian Häse, Loïc M. Roch, Pascal Friederich, Alán Aspuru-Guzik

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Actively learning costly reward functions for reinforcement learning Dahkki André Eberhard, Houssam Metni, Georg Fahland, Alexander Stroh, Pascal Friederich

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Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation Dahkki Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, Alan Aspuru-Guzik

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Interpretable delta-learning of GW quasiparticle energies from GGA-DFT Dahkki Artem Fediai, Patrick Reiser, Jorge Enrique Olivares Peña, Wolfgang Wenzel, Pascal Friederich

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Accurate GW frontier orbital energies of 134 kilo molecules Dahkki Artem Fediai, Patrick Reiser, Jorge Enrique Olivares Peña, Pascal Friederich, Wolfgang Wenzel

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Shift and flip invariant CNNs for predicting laminar flow properties Dahkki Yuri Koide, Jonas Teufel, Luca Torresi, Arjun J. Kaithakkal, Alexander Stroh, Pascal Friederich

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Machine learning for rapid discovery of laminar flow channel wall modifications that enhance heat transfer Dahkki Yuri Koide, Arjun J. Kaithakkal, Matthias Schniewind, Bradley P. Ladewig, Alexander Stroh, Pascal Friederich

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Infrared spectrum analysis of organic molecules with neural networks using standard reference data sets in combination with real-world data Dahkki Dev Punjabi, Yu-Chieh Huang, Laura Holzhauer, Pierre Tremouilhac, Pascal Friederich, Nicole Jung, Stefan Bräse

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Bayesian optimization approach to quantify the effect of input parameter uncertainty on predictions of numerical physics simulations Dahkki Samuel G. McCallum, James E. Lerpinière, Kjeld O. Jensen, Pascal Friederich, Alison B. Walker

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Charge carrier mobility and electronic properties of Al(Op)3: impact of excimer formation Dahkki Andrea Magri, Pascal Friederich, Bernhard Schäfer, Valeria Fattori, Xiangnan Sun, Timo Strunk, Velimir Meded, Luis E. Hueso, Wolfgang Wenzel, Mario Ruben

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Graph neural networks for materials science and chemistry Dahkki Patrick Reiser, Marlen Neubert, André Eberhard, Luca Torresi, Chen Zhou, Chen Shao, Houssam Metni, Clint van Hoesel, Henrik Schopmans, Timo Sommer, Pascal Friederich

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JARVIS-Leaderboard: a large scale benchmark of materials design methods Dahkki Kamal Choudhary, Daniel Wines, Kangming Li, Kevin F. Garrity, Vishu Gupta, Aldo H. Romero, Jaron T. Krogel, Kayahan Saritas, Addis Fuhr, Panchapakesan Ganesh, Paul R. C. Kent, Keqiang Yan, Yuchao Lin, Shuiwang Ji, Ben Blaiszik, Patrick Reiser, Pascal Friederich, Ankit Agrawal, Pratyush Tiwary, Eric Beyerle, Peter Minch, Trevor David Rhone, Ichiro Takeuchi, Robert B. Wexler, Arun Mannodi-Kanakkithodi, Elif Ertekin, Avanish Mishra, Nithin Mathew, Mitchell Wood, Andrew Dale Rohskopf, Jason Hattrick-Simpers, Shih-Han Wang, Luke E. K. Achenie, Hongliang Xin, Maureen Williams, Adam J. Biacchi, Francesca Tavazza

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