Pascal Friederich

According to our database, Pascal Friederich authored at least 27 papers between 2016 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning.

Ganna Gryn'ova, Tristan Bereau, Carolin Müller, Pascal Friederich, Rebecca C. Wade, Ariane Nunes-Alves, Thereza A. Soares, Kenneth M. Merz Jr.

J. Chem. Inf. Model., 2024

Global Concept Explanations for Graphs by Contrastive Learning.

Jonas Teufel, Pascal Friederich

Proceedings of the Explainable Artificial Intelligence, 2024

Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations.

Henrik Schopmans, Pascal Friederich

Proceedings of the Forty-first International Conference on Machine Learning, 2024

Contextualized Policy Recovery: Modeling and Interpreting Medical Decisions with Adaptive Imitation Learning.

Jannik Deuschel, Caleb Ellington, Yingtao Luo, Benjamin J. Lengerich, Pascal Friederich, Eric P. Xing

Proceedings of the Forty-first International Conference on Machine Learning, 2024

2023

Interpretable delta-learning of GW quasiparticle energies from GGA-DFT.

Artem Fediai, Patrick Reiser, Jorge Enrique Olivares Peña, Wolfgang Wenzel, Pascal Friederich

Mach. Learn. Sci. Technol., September, 2023

Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI.

Hunter Sturm, Jonas Teufel, Kaitlin A. Isfeld, Pascal Friederich, Rebecca L. Davis

CoRR, 2023

Neural networks trained on synthetically generated crystals can extract structural information from ICSD powder X-ray diffractograms.

Henrik Schopmans, Patrick Reiser, Pascal Friederich

CoRR, 2023

Connectivity Optimized Nested Graph Networks for Crystal Structures.

Robin Ruff, Patrick Reiser, Jan Stühmer, Pascal Friederich

CoRR, 2023

MEGAN: Multi-explanation Graph Attention Network.

Jonas Teufel, Luca Torresi, Patrick Reiser, Pascal Friederich

Proceedings of the Explainable Artificial Intelligence, 2023

Quantifying the Intrinsic Usefulness of Attributional Explanations for Graph Neural Networks with Artificial Simulatability Studies.

Jonas Teufel, Luca Torresi, Pascal Friederich

Proceedings of the Explainable Artificial Intelligence, 2023

2022

SELFIES and the future of molecular string representations.

Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Théophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, José Manuel Nápoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, Guido Falk von Rudorff, Andrew Wang, Andrew D. White, Adamo Young, Rose Yu, Alán Aspuru-Guzik

Patterns, 2022

Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines.

Devon P. Holst, Pascal Friederich, Alán Aspuru-Guzik, Timothy P. Bender

J. Chem. Inf. Model., 2022

Actively Learning Costly Reward Functions for Reinforcement Learning.

André Eberhard, Houssam Metni, Georg Fahland, Alexander Stroh, Pascal Friederich

CoRR, 2022

Graph neural networks to learn joint representations of disjoint molecular graphs.

Chen Shao, Zhou Chen, Pascal Friederich

CoRR, 2022

Graph neural networks for materials science and chemistry.

Patrick Reiser, Marlen Neubert, André Eberhard, Luca Torresi, Chen Zhou, Chen Shao, Houssam Metni, Clint van Hoesel, Henrik Schopmans, Timo Sommer, Pascal Friederich

CoRR, 2022

On scientific understanding with artificial intelligence.

Mario Krenn, Robert Pollice, Si Yue Guo, Matteo Aldeghi, Alba Cervera-Lierta, Pascal Friederich, Gabriel dos Passos Gomes, Florian Häse, Adrian Jinich, AkshatKumar Nigam, Zhenpeng Yao, Alán Aspuru-Guzik

CoRR, 2022

2021

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

Patrick Reiser, André Eberhard, Pascal Friederich

Softw. Impacts, 2021

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

Pascal Friederich, Salvador León, José Darío Perea, Loïc M. Roch, Alán Aspuru-Guzik

Mach. Learn. Sci. Technol., 2021

Scientific intuition inspired by machine learning-generated hypotheses.

Pascal Friederich, Mario Krenn, Isaac Tamblyn, Alán Aspuru-Guzik

Mach. Learn. Sci. Technol., 2021

Neural message passing on high order paths.

Daniel Flam-Shepherd, Tony C. Wu, Pascal Friederich, Alán Aspuru-Guzik

Mach. Learn. Sci. Technol., 2021

Implementing graph neural networks with TensorFlow-Keras.

Patrick Reiser, André Eberhard, Pascal Friederich

CoRR, 2021

Analyzing dynamical disorder for charge transport in organic semiconductors via machine learning.

Patrick Reiser, Manuel Konrad, Artem Fediai, Salvador León, Wolfgang Wenzel, Pascal Friederich

CoRR, 2021

Machine learning for rapid discovery of laminar flow channel wall modifications that enhance heat transfer.

Matthias Schniewind, Alexander Stroh, Bradley P. Ladewig, Pascal Friederich

CoRR, 2021

2020

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

Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, Alán Aspuru-Guzik

Mach. Learn. Sci. Technol., 2020

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

AkshatKumar Nigam, Pascal Friederich, Mario Krenn, Alán Aspuru-Guzik

Proceedings of the 8th International Conference on Learning Representations, 2020

2019

SELFIES: a robust representation of semantically constrained graphs with an example application in chemistry.

Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, Alán Aspuru-Guzik

CoRR, 2019

2016

Multiscale Simulation of Organic Electronics Via Smart Scheduling of Quantum Mechanics Computations.

Pascal Friederich, Timo Strunk, Wolfgang Wenzel, Ivan Kondov

Proceedings of the International Conference on Computational Science 2016, 2016