SchNet swMATH ID: 40890 Software Authors: Schütt, K.; Kindermans, P-J; Felix, H. E S.; Chmiela, S.; Tkatchenko, A.; Müller, K-R Description: SchNet: a continuous-filter convolutional neural network for modeling quantum interactions. Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice for images, audio and video data, the atoms in molecules are not restricted to a grid. Instead, their precise locations contain essential physical information, that would get lost if discretized. Thus, we propose to use continuous-filter convolutional layers to be able to model local correlations without requiring the data to lie on a grid. We apply those layers in SchNet: a novel deep learning architecture modeling quantum interactions in molecules. We obtain a joint model for the total energy and interatomic forces that follows fundamental quantum-chemical principles. This includes rotationally invariant energy predictions and a smooth, differentiable potential energy surface. Our architecture achieves state-of-the-art performance for benchmarks of equilibrium molecules and molecular dynamics trajectories. Finally, we introduce a more challenging benchmark with chemical and structural variations that suggests the path for further work. Homepage: https://arxiv.org/abs/1706.08566 Source Code: https://github.com/atomistic-machine-learning/SchNet Related Software: Adam; TensorFlow; PyTorch; SchNetPack; GitHub; DiffSharp; JAX; StellarGraph; GraphGallery; CogDL; XGNN; MoleculeNet; GNNExplainer; GraphAF; GraphDF; ZINC; GraphEBM; DIG; InfoGraph; DGL Cited in: 9 Publications all top 5 Cited by 41 Authors 2 Zhang, Linfeng 1 Bao, Junwei Lucas 1 Borondo, Florentino 1 Chen, Yixiao 1 Cubuk, Ekin D. 1 Domingo, L. 1 E, Weinan 1 Fan, Huiling 1 Fu, Cong 1 Geist, Moritz 1 Gui, Shurui 1 Han, Jiequn 1 Ji, Shuiwang 1 Jia, Weile 1 Kersting, Kristian 1 Kriege, Nils M. 1 Kutyniok, Gitta 1 Lin, Lin 1 Liu, Haoran 1 Liu, Yi 1 Luo, Youzhi 1 Morris, Christopher 1 Mutzel, Petra 1 Neumann, Marion 1 Oztekin, Bora M. 1 Petersen, Philipp Christian 1 Raslan, Mones 1 Schneider, Reinhold 1 Schoenholz, Samuel S. 1 Teng, Chong 1 Tristan, Jean-Baptiste 1 Wang, Limei 1 Xie, Yaochen 1 Xu, Zhao 1 Yan, Keqiang 1 Yu, Haiyang 1 Yuan, Hao 1 Zepeda-Núñez, Leonardo 1 Zhang, Jiefu 1 Zhang, Jingtun 1 Zhang, Xuan all top 5 Cited in 8 Serials 2 Journal of Computational Physics 1 Journal of Computational and Applied Mathematics 1 Journal of Scientific Computing 1 Journal of Mathematical Chemistry 1 Data Mining and Knowledge Discovery 1 Communications in Nonlinear Science and Numerical Simulation 1 Journal of Machine Learning Research (JMLR) 1 Journal of Statistical Mechanics: Theory and Experiment all top 5 Cited in 11 Fields 6 Computer science (68-XX) 3 Numerical analysis (65-XX) 2 Partial differential equations (35-XX) 2 Statistical mechanics, structure of matter (82-XX) 1 Combinatorics (05-XX) 1 Approximations and expansions (41-XX) 1 Probability theory and stochastic processes (60-XX) 1 Mechanics of deformable solids (74-XX) 1 Quantum theory (81-XX) 1 Game theory, economics, finance, and other social and behavioral sciences (91-XX) 1 Biology and other natural sciences (92-XX) Citations by Year