| Graph neural networks for materials science and chemistry P Reiser, M Neubert, A Eberhard, L Torresi, C Zhou, C Shao, H Metni, ... Communications Materials 3 (1), 93, 2022 | 200 | 2022 |
| Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations J Li, P Reiser, BR Boswell, A Eberhard, NZ Burns, P Friederich, SA Lopez Chemical science 12 (14), 5302-5314, 2021 | 57 | 2021 |
| Graph neural networks in TensorFlow-Keras with RaggedTensor representation (kgcnn) P Reiser, A Eberhard, P Friederich Software Impacts 9, 100095, 2021 | 16 | 2021 |
| Graph neural networks for materials science and chemistry. Commun. Mater. 3, 93 P Reiser, M Neubert, A Eberhard, L Torresi, C Zhou, C Shao, H Metni, ... | 8 | 2022 |
| Nanosecond photodynamics simulations of a cis-trans isomerization are enabled by machine learning J Li, P Reiser, A Eberhard, P Friederich, S Lopez | 7 | 2020 |
| Implementing graph neural networks with TensorFlow-Keras P Reiser, A Eberhard, P Friederich arXiv preprint arXiv:2103.04318, 2021 | 2 | 2021 |
| Actively learning costly reward functions for reinforcement learning A Eberhard, H Metni, G Fahland, A Stroh, P Friederich Machine Learning: Science and Technology 5 (1), 015055, 2024 | 1 | 2024 |
