Incidence Networks for Geometric Deep Learning

Sparse incidence tensors can represent a variety of structured data. For example, we may represent attributed graphs using their node-node, node-edge, or edge-edge incidence matrices. In higher dimensions, incidence tensors can represent simplicial complexes and polytopes. In this paper, we formalize incidence tensors, analyze their structure, and present the family of equivariant networks that operate on them. We show that any incidence tensor decomposes into invariant subsets. This decomposition, in turn, leads to a decomposition of the corresponding equivariant linear maps, for which we prove an efficient pooling-and-broadcasting implementation.

[1]  Yoshua Bengio,et al.  Gradient-based learning applied to document recognition , 1998, Proc. IEEE.

[2]  Markus Meuwly,et al.  PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges. , 2019, Journal of chemical theory and computation.

[3]  Max Welling,et al.  Gauge Equivariant Convolutional Networks and the Icosahedral CNN 1 , 2019 .

[4]  Marjan Albooyeh Incidence Networks For Geometric Deep Learning (DRAFT: October 18, 2019) , 2019 .

[5]  Yaron Lipman,et al.  On the Universality of Invariant Networks , 2019, ICML.

[6]  Barnabás Póczos,et al.  Equivariance Through Parameter-Sharing , 2017, ICML.

[7]  Risi Kondor,et al.  Cormorant: Covariant Molecular Neural Networks , 2019, NeurIPS.

[8]  Richard S. Zemel,et al.  Gated Graph Sequence Neural Networks , 2015, ICLR.

[9]  Yaron Lipman,et al.  Invariant and Equivariant Graph Networks , 2018, ICLR.

[10]  Pierre Vandergheynst,et al.  Geometric Deep Learning: Going beyond Euclidean data , 2016, IEEE Signal Process. Mag..

[11]  Vijay S. Pande,et al.  MoleculeNet: a benchmark for molecular machine learning , 2017, Chemical science.

[12]  Alexandre Tkatchenko,et al.  Quantum-chemical insights from deep tensor neural networks , 2016, Nature Communications.

[13]  Pavlo O. Dral,et al.  Quantum chemistry structures and properties of 134 kilo molecules , 2014, Scientific Data.

[14]  Pietro Liò,et al.  Graph Attention Networks , 2017, ICLR.

[15]  Mikkel N. Schmidt,et al.  Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials , 2018, NIPS 2018.

[16]  Alexander J. Smola,et al.  Deep Sets , 2017, 1703.06114.

[17]  Yixin Chen,et al.  An End-to-End Deep Learning Architecture for Graph Classification , 2018, AAAI.

[18]  Joan Bruna,et al.  Spectral Networks and Locally Connected Networks on Graphs , 2013, ICLR.

[19]  Max Welling,et al.  Semi-Supervised Classification with Graph Convolutional Networks , 2016, ICLR.

[20]  Jimmy Ba,et al.  Adam: A Method for Stochastic Optimization , 2014, ICLR.

[21]  Ah Chung Tsoi,et al.  The Graph Neural Network Model , 2009, IEEE Transactions on Neural Networks.

[22]  Stéphane Mallat,et al.  Wavelet Scattering Regression of Quantum Chemical Energies , 2016, Multiscale Model. Simul..

[23]  Jure Leskovec,et al.  Inductive Representation Learning on Large Graphs , 2017, NIPS.

[24]  Jure Leskovec,et al.  Representation Learning on Graphs: Methods and Applications , 2017, IEEE Data Eng. Bull..

[25]  Ken-ichi Kawarabayashi,et al.  Representation Learning on Graphs with Jumping Knowledge Networks , 2018, ICML.

[26]  Razvan Pascanu,et al.  Relational inductive biases, deep learning, and graph networks , 2018, ArXiv.

[27]  Joan Bruna,et al.  Deep Convolutional Networks on Graph-Structured Data , 2015, ArXiv.

[28]  Samuel S. Schoenholz,et al.  Neural Message Passing for Quantum Chemistry , 2017, ICML.

[29]  John Shawe-Taylor,et al.  Symmetries and discriminability in feedforward network architectures , 1993, IEEE Trans. Neural Networks.

[30]  Gabriel Peyré,et al.  Universal Invariant and Equivariant Graph Neural Networks , 2019, NeurIPS.

[31]  Risi Kondor,et al.  Covariant Compositional Networks For Learning Graphs , 2018, ICLR.

[32]  K-R Müller,et al.  SchNet - A deep learning architecture for molecules and materials. , 2017, The Journal of chemical physics.

[33]  Xavier Bresson,et al.  Convolutional Neural Networks on Graphs with Fast Localized Spectral Filtering , 2016, NIPS.

[34]  Sergey Ioffe,et al.  Batch Normalization: Accelerating Deep Network Training by Reducing Internal Covariate Shift , 2015, ICML.

[35]  Alán Aspuru-Guzik,et al.  Convolutional Networks on Graphs for Learning Molecular Fingerprints , 2015, NIPS.

[36]  Joan Bruna,et al.  On the equivalence between graph isomorphism testing and function approximation with GNNs , 2019, NeurIPS.

[37]  Kevin Leyton-Brown,et al.  Deep Models of Interactions Across Sets , 2018, ICML.

[38]  Martin Grohe,et al.  Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks , 2018, AAAI.

[39]  Siamak Ravanbakhsh,et al.  Equivariant Entity-Relationship Networks , 2019 .

[40]  Vijay S. Pande,et al.  Molecular graph convolutions: moving beyond fingerprints , 2016, Journal of Computer-Aided Molecular Design.

[41]  Siamak Ravanbakhsh,et al.  Deep Models for Relational Databases , 2019, ArXiv.

[42]  Jure Leskovec,et al.  Hierarchical Graph Representation Learning with Differentiable Pooling , 2018, NeurIPS.

[43]  Yaron Lipman,et al.  Provably Powerful Graph Networks , 2019, NeurIPS.