List of publications

Last update: 26 June 2025
2025
Title Authors Source
Mitigating Molecular Aggregation in Drug Discovery With Predictive Insights From Explainable AI Sturm H., Teufel J., Friederich P. et al. Angewandte Chemie - International Edition
Predicting hydrogen atom transfer energy barriers using Gaussian process regression Ulanov E., Qadir G.A., Friederich P. et al. Digital Discovery 4(2), pp. 513-522
Infrared spectrum analysis of organic molecules with neural networks using standard reference data sets in combination with real-world data Punjabi D., Huang Y.-C., Friederich P. et al. Journal of Cheminformatics 17(1), 24
2024
Title Authors Source
Development of aluminum oxide slurries for additive manufacturing by Bayesian optimization Schubert J., Friederich P., Burchard B., Zanger F. Open Ceramics 20, 100705
Global Concept Explanations for Graphs by Contrastive Learning Teufel J., Friederich P. Communications in Computer and Information Science 2153 CCIS, pp. 184-208
JARVIS-Leaderboard: a large scale benchmark of materials design methods Choudhary K., Wines D., Friederich P. et al. npj Computational Materials 10(1), 93
Functional Material Systems Enabled by Automated Data Extraction and Machine Learning Kalhor P., Jung N., Friederich P. et al. Advanced Functional Materials 34(20), 2302630
Contextualized Policy Recovery: Modeling and Interpreting Medical Decisions with Adaptive Imitation Learning Deuschel J., Ellington C.N., Friederich P. et al. Proceedings of Machine Learning Research 235, pp. 10642-10660
Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations Schopmans H., Friederich P. Proceedings of Machine Learning Research 235, pp. 43804-43827
Artificial design of organic emitters via a genetic algorithm enhanced by a deep neural network Nigam A., Pollice R., Friederich P., Aspuru-Guzik A. Chemical Science 15(7), pp. 2618-2639
EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning Gryn’ova G., Bereau T., Friederich P. et al. Journal of Chemical Information and Modeling 64(15), pp. 5737-5738
Materials Acceleration Platforms (MAPs): Accelerating Materials Research and Development to Meet Urgent Societal Challenges Stier S.P., Kreisbeck C., Friederich P. et al. Advanced Materials 36(45), 2407791
Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins Riedmiller K., Reiser P., Friederich P. et al. Chemical Science 15(7), pp. 2518-2527
Actively learning costly reward functions for reinforcement learning Eberhard A., Metni H., Friederich P. et al. Machine Learning: Science and Technology 5(1), 015055
Connectivity optimized nested line graph networks for crystal structures Ruff R., Reiser P., Stühmer J., Friederich P. Digital Discovery 3(3), pp. 594-601
Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells Wu J., Torresi L., Friederich P. et al. Science (New York, N.Y.) 386(6727), pp. 1256-1264
2023
Title Authors Source
Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces Dohmen P.M., Krämer M., Friederich P. et al. Journal of Chemical Theory and Computation 19(13), pp. 3825-3838
Accurate GW frontier orbital energies of 134 kilo molecules Fediai A., Reiser P., Friederich P. et al. Scientific Data 10(1), 581
Quantifying the Intrinsic Usefulness of Attributional Explanations for Graph Neural Networks with Artificial Simulatability Studies Teufel J., Torresi L., Friederich P. Communications in Computer and Information Science 1902 CCIS, pp. 361-381
MEGAN: Multi-explanation Graph Attention Network Teufel J., Torresi L., Reiser P., Friederich P. Communications in Computer and Information Science 1902 CCIS, pp. 338-360
Interpretable delta-learning of GW quasiparticle energies from GGA-DFT Fediai A., Reiser P., Friederich P. et al. Machine Learning: Science and Technology 4(3), 035045
Integrated System Built for Small-Molecule Semiconductors via High-Throughput Approaches Wu J., Zhang J., Friederich P. et al. Journal of the American Chemical Society 145(30), pp. 16517-16525
What is missing in autonomous discovery: open challenges for the community Maffettone P.M., Friederich P., Baird S.G. et al. Digital Discovery 2(6), pp. 1644-1659
Navigating the unknown with AI: multiobjective Bayesian optimization of non-noble acidic OER catalysts Jenewein K.J., Torresi L., Friederich P. et al. Journal of Materials Chemistry A 12(5), pp. 3072-3083
High-Throughput Synthesis and Machine Learning Assisted Design of Photodegradable Hydrogels Seifermann M., Reiser P., Friederich P., Levkin P.A. Small Methods 7(9), 2300553
3DSC - a dataset of superconductors including crystal structures Sommer T., Willa R., Schmalian J., Friederich P. Scientific Data 10(1), 816
The Role of Experimental Noise in a Hybrid Classical-Molecular Computer to Solve Combinatorial Optimization Problems Krasecki V.K., Sharma A., Friederich P. et al. ACS Central Science 9(7), pp. 1453-1465
Synthesis and Characterization of High-Entropy CrMoNbTaVW Thin Films Using High-Throughput Methods Schweidler S., Schopmans H., Friederich P. et al. Advanced Engineering Materials 25(2), 2200870
Neural networks trained on synthetically generated crystals can extract structural information from ICSD powder X-ray diffractograms Schopmans H., Reiser P., Friederich P. Digital Discovery 2(5), pp. 1414-1424
Lattice Metamaterials with Mesoscale Motifs: Exploration of Property Charts by Bayesian Optimization Kulagin R., Reiser P., Friederich P. et al. Advanced Engineering Materials 25(13), 2300048
Design of Modified Polymer Membranes Using Machine Learning Glass S., Schmidt M., Friederich P. et al. ACS Applied Materials and Interfaces
2022
Title Authors Source
Graph neural networks for materials science and chemistry Reiser P., Neubert M., Friederich P. et al. Communications Materials 3(1), 93
AN ACTIVE LEARNING APPROACH FOR THE PREDICTION OF HYDRODYNAMIC ROUGHNESS PROPERTIES Yang J., Stroh A., Friederich P. et al. 12th International Symposium on Turbulence and Shear Flow Phenomena, TSFP 2022
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis Gensch T., Dos Passos Gomes G., Friederich P. et al. Journal of the American Chemical Society 144(3), pp. 1205-1217
Carbazole-substituted benzobisoxazoles: near-UV fluorescent emitters and ambipolar hosts for organic light-emitting diodes Wheeler D.L., Fisher L., Friederich P. et al. Journal of Materials Chemistry C 11(1), pp. 211-222
Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines Holst D.P., Friederich P., Aspuru-Guzik A., Bender T.P. Journal of Chemical Information and Modeling 62(4), pp. 829-840
On scientific understanding with artificial intelligence Krenn M., Pollice R., Friederich P. et al. Nature Reviews Physics 4(12), pp. 761-769
Bottom-up oled development by virtual design: Systematic elimination of performance bottlenecks using a microscopic simulation approach Neumann T., Symalla F., Friederich P. et al. Digest of Technical Papers - SID International Symposium 53(1), pp. 322-325
Particle detection by means of neural networks and synthetic training data refinement in defocusing particle tracking velocimetry Dreisbach M., Leister R., Friederich P. et al. Measurement Science and Technology 33(12), 124001
MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning** Luo Y., Bag S., Friederich P. et al. Angewandte Chemie - International Edition 61(19), e202200242
SELFIES and the future of molecular string representations Krenn M., Ai Q., Friederich P. et al. Patterns 3(10), 100588
2021
Title Authors Source
Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations Li J., Reiser P., Friederich P. et al. Chemical Science 12(14), pp. 5302-5314
Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates Pollice R., Friederich P., Lavigne C. et al. Matter 4(5), pp. 1654-1682
Scientific intuition inspired by machine learning-generated hypotheses Friederich P., Krenn M., Tamblyn I., Guzik A.A. Machine Learning: Science and Technology 2(2), 025027
Neural message passing on high order paths Flam-Shepherd D., Wu T.C., Friederich P., Aspuru-Guzik A. Machine Learning: Science and Technology 2(4), 045009
High-throughput screening of multifunctional nanocoatings based on combinations of polyphenols and catecholamines Behboodi-Sadabad F., Li S., Friederich P. et al. Materials Today Bio 10, 100108
Machine-learned potentials for next-generation matter simulations Friederich P., Häse F., Proppe J., Aspuru-Guzik A. Nature Materials 20(6), pp. 750-761
Graph neural networks in TensorFlow-Keras with RaggedTensor representation (kgcnn)[Formula presented] Reiser P., Eberhard A., Friederich P. Software Impacts 9, 100095
Phase–Property Diagrams for Multicomponent Oxide Systems toward Materials Libraries Velasco L., Castillo J.S., Friederich P. et al. Advanced Materials 33(43), 2102301
Coronene derivatives for transparent organic photovoltaics through inverse materials design Sorli J.C., Friederich P., Sanchez-Lengeling B. et al. Journal of Materials Chemistry C 9(4), pp. 1310-1317
De Novo Calculation of the Charge Carrier Mobility in Amorphous Small Molecule Organic Semiconductors Kaiser S., Neumann T., Friederich P. et al. Frontiers in Chemistry 9, 801589
Computing Charging and Polarization Energies of Small Organic Molecules Embedded into Amorphous Materials with Quantum Accuracy Armleder J., Strunk T., Friederich P. et al. Journal of Chemical Theory and Computation 17(6), pp. 3727-3738
Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine Learning Reiser P., Konrad M., Friederich P. et al. Journal of Chemical Theory and Computation 17(6), pp. 3750-3759
A molecular computing approach to solving optimization problems via programmable microdroplet arrays Guo S.Y., Friederich P., Cao Y. et al. Matter 4(4), pp. 1107-1124
Photochemical Aging of Levitated Aqueous Brown Carbon Droplets Jones S.H., Friederich P., Donaldson D.J. ACS Earth and Space Chemistry 5(4), pp. 749-754
Fast Generation of Machine Learning-Based Force Fields for Adsorption Energies Bag S., Konrad M., Friederich P. et al. Journal of Chemical Theory and Computation 17(11), pp. 7195-7202
2020
Title Authors Source
AUGMENTING GENETIC ALGORITHMS WITH DEEP NEURAL NETWORKS FOR EXPLORING THE CHEMICAL SPACE Nigam A., Friederich P., Krenn M., Aspuru-Guzik A. 8th International Conference on Learning Representations, ICLR 2020
Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation Krenn M., Häse F., Friederich P. et al. Machine Learning: Science and Technology 1(4), aba947
Multiscale Simulation of Photoluminescence Quenching in Phosphorescent OLED Materials Symalla F., Heidrich S., Friederich P. et al. Advanced Theory and Simulations 3(4), 1900222
From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning Roch L.M., Saikin S.K., Friederich P. et al. ACS Nano 14(6), pp. 6589-6598
Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex Friederich P., Dos Passos Gomes G., De Bin R. et al. Chemical Science 11(18), pp. 4584-4601
Optical and Electrical Measurements Reveal the Orientation Mechanism of Homoleptic Iridium-Carbene Complexes Schmid M., Harms K., Friederich P. et al. ACS Applied Materials and Interfaces 12(46), pp. 51709-51718
Designing and understanding light-harvesting devices with machine learning Häse F., Roch L.M., Friederich P., Aspuru-Guzik A. Nature Communications 11(1), 4587
2019
Title Authors Source
Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction Bag S., Friederich P., Kondov I., Wenzel W. Scientific Reports 9(1), 12424
Toward Design of Novel Materials for Organic Electronics Friederich P., Fediai A., Kaiser S. et al. Advanced Materials 31(26), 1808256
Host dependence of the electron affinity of molecular dopants Li J., Duchemin I., Friederich P. et al. Materials Horizons 6(1), pp. 107-114
Triplet exciton diffusion in metalorganic phosphorescent host-guest systems from first principles De Vries X., Friederich P., Wenzel W. et al. Physical Review B 99(20), 205201
Disorder compensation controls doping efficiency in organic semiconductors Fediai A., Symalla F., Friederich P., Wenzel W. Nature Communications 10(1), 4547
Design rules for high mobility xanthene-based hole transport materials Tabor D.P., Chiykowski V.A., Friederich P. et al. Chemical Science 10(36), pp. 8360-8366
2018
Title Authors Source
Enhanced etching of tin-doped indium oxide due to surface modification by hydrogen ion injection Li H., Karahashi K., Friederich P. et al. Japanese Journal of Applied Physics 57(6), 06JC05
Computer-Aided Optimization of Multilayer OLED Devices Symalla F., Friederich P., Kaiser S. et al. Digest of Technical Papers - SID International Symposium 49(1), pp. 340-342
Machine learning of correlated dihedral potentials for atomistic molecular force fields Friederich P., Konrad M., Strunk T., Wenzel W. Scientific Reports 8(1), 2559
Meltdown! Local Heating by Decaying Excited Host Positive Polarons Triggers Aggregation Quenching in Blue PhOLEDs Setzer T., Friederich P., Meded V. et al. ChemPhysChem 19(21), pp. 2961-2966
Built-In Potentials Induced by Molecular Order in Amorphous Organic Thin Films Friederich P., Rodin V., Von Wrochem F., Wenzel W. ACS Applied Materials and Interfaces 10(2), pp. 1881-1887
Full quantum treatment of charge dynamics in amorphous molecular semiconductors De Vries X., Friederich P., Wenzel W. et al. Physical Review B 97(7), 075203
2017
Title Authors Source
p-Doping of polystyrene polymers with attached functional side-groups from solution Schneider T., Limberg F., Friederich P. et al. Journal of Materials Chemistry C 5(3), pp. 770-776
Effects of hydrogen ion irradiation on zinc oxide etching Li H., Karahashi K., Friederich P. et al. Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films 35(5), 05C303
Rational In Silico Design of an Organic Semiconductor with Improved Electron Mobility Friederich P., Gómez V., Sprau C. et al. Advanced Materials 29(43), 1703505
Sub-50 nm Channel Vertical Field-Effect Transistors using Conventional Ink-Jet Printing Baby T.T., Rommel M., Friederich P. et al. Advanced Materials 29(4), 1603858
Effects of energy correlations and superexchange on charge transport and exciton formation in amorphous molecular semiconductors: An ab initio study Massé A., Friederich P., Symalla F. et al. Physical Review B 95(11), 115204
Molecular Origin of the Anisotropic Dye Orientation in Emissive Layers of Organic Light Emitting Diodes Friederich P., Coehoorn R., Wenzel W. Chemistry of Materials 29(21), pp. 9528-9535
2016
Title Authors Source
Multiscale simulation of organic electronics via smart scheduling of quantum mechanics computations Friederich P., Strunk T., Wenzel W., Kondov I. Procedia Computer Science 80, pp. 1244-1254
Influence of Meso and Nanoscale Structure on the Properties of Highly Efficient Small Molecule Solar Cells Moench T., Friederich P., Holzmueller F. et al. Advanced Energy Materials 6(4), 1501280
Superexchange Charge Transport in Loaded Metal Organic Frameworks Neumann T., Liu J., Friederich P. et al. ACS Nano 10(7), pp. 7085-7093
Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors Friederich P., Meded V., Poschlad A. et al. Advanced Functional Materials 26(31), pp. 5757-5763
Ab initio charge-carrier mobility model for amorphous molecular semiconductors Massé A., Friederich P., Symalla F. et al. Physical Review B 93(19), 195209
Ultrarobust Thin-Film Devices from Self-Assembled Metal-Terpyridine Oligomers Karipidou Z., Branchi B., Friederich P. et al. Advanced Materials 28(18), pp. 3473-3480
Charge Transport by Superexchange in Molecular Host-Guest Systems Symalla F., Friederich P., Massé A. et al. Physical Review Letters 117(27), 276803
Ab initio modeling of steady-state and time-dependent charge transport in hole-only α -NPD devices Liu F., Massé A., Friederich P. et al. Applied Physics Letters 109(24), 243301
2015
Title Authors Source
QM/QM approach to model energy disorder in amorphous organic semiconductors Friederich P., Meded V., Symalla F. et al. Journal of Chemical Theory and Computation 11(2), pp. 560-567
A self-consistent first-principle based approach to model carrier mobility in organic materials Meded V., Friederich P., Symalla F. et al. AIP Conference Proceedings 1702, 090027
Experimental and theoretical study of phase separation in ZnPc:C60 blends Mönch T., Sherkar T.S., Friederich P. et al. Organic Electronics 27, 3277
Generalized effective-medium model for the carrier mobility in amorphous organic semiconductors Rodin V., Symalla F., Friederich P. et al. Physical Review B - Condensed Matter and Materials Physics 91(15), 155203
Charge carrier mobility and electronic properties of Al(Op)3: Impact of excimer formation Magri A., Friederich P., Schäfer B. et al. Beilstein Journal of Nanotechnology 6(1), pp. 1107-1115
2014
Title Authors Source
Ab initio treatment of disorder effects in amorphous organic materials: Toward parameter free materials simulation Friederich P., Symalla F., Meded V. et al. Journal of Chemical Theory and Computation 10(9), pp. 3720-3725