No Arabic abstract
Boundary representation (B-rep) models are the standard way 3D shapes are described in Computer-Aided Design (CAD) applications. They combine lightweight parametric curves and surfaces with topological information which connects the geometric entities to describe manifolds. In this paper we introduce BRepNet, a neural network architecture designed to operate directly on B-rep data structures, avoiding the need to approximate the model as meshes or point clouds. BRepNet defines convolutional kernels with respect to oriented coedges in the data structure. In the neighborhood of each coedge, a small collection of faces, edges and coedges can be identified and patterns in the feature vectors from these entities detected by specific learnable parameters. In addition, to encourage further deep learning research with B-reps, we publish the Fusion 360 Gallery segmentation dataset. A collection of over 35,000 B-rep models annotated with information about the modeling operations which created each face. We demonstrate that BRepNet can segment these models with higher accuracy than methods working on meshes, and point clouds.
Graph neural networks (GNNs) are a powerful inductive bias for modelling algorithmic reasoning procedures and data structures. Their prowess was mainly demonstrated on tasks featuring Markovian dynamics, where querying any associated data structure depends only on its latest state. For many tasks of interest, however, it may be highly beneficial to support efficient data structure queries dependent on previous states. This requires tracking the data structures evolution through time, placing significant pressure on the GNNs latent representations. We introduce Persistent Message Passing (PMP), a mechanism which endows GNNs with capability of querying past state by explicitly persisting it: rather than overwriting node representations, it creates new nodes whenever required. PMP generalises out-of-distribution to more than 2x larger test inputs on dynamic temporal range queries, significantly outperforming GNNs which overwrite states.
This paper presents an approach towards specifying and verifying adaptive distributed systems. We here take fault-handling as an example of adaptive behavior and propose a modeling language Sandal for describing fault-prone message-passing systems. One of the unique mechanisms of the language is a linguistic support for abstracting typical faults such as unexpected termination of processes and random loss of messages. The Sandal compiler translates a model into a set of NuSMV modules. During the compilation process, faults specified in the model will be woven into the output. One can thus enjoy full-automatic exhaustive fault-injection without writing faulty behaviors explicitly. We demonstrate the advantage of the language by verifying a model of the two-phase commit protocol under faulty environment.
The pairwise interaction paradigm of graph machine learning has predominantly governed the modelling of relational systems. However, graphs alone cannot capture the multi-level interactions present in many complex systems and the expressive power of such schemes was proven to be limited. To overcome these limitations, we propose Message Passing Simplicial Networks (MPSNs), a class of models that perform message passing on simplicial complexes (SCs). To theoretically analyse the expressivity of our model we introduce a Simplicial Weisfeiler-Lehman (SWL) colouring procedure for distinguishing non-isomorphic SCs. We relate the power of SWL to the problem of distinguishing non-isomorphic graphs and show that SWL and MPSNs are strictly more powerful than the WL test and not less powerful than the 3-WL test. We deepen the analysis by comparing our model with traditional graph neural networks (GNNs) with ReLU activations in terms of the number of linear regions of the functions they can represent. We empirically support our theoretical claims by showing that MPSNs can distinguish challenging strongly regular graphs for which GNNs fail and, when equipped with orientation equivariant layers, they can improve classification accuracy in oriented SCs compared to a GNN baseline.
Graph neural networks have recently achieved great successes in predicting quantum mechanical properties of molecules. These models represent a molecule as a graph using only the distance between atoms (nodes). They do not, however, consider the spatial direction from one atom to another, despite directional information playing a central role in empirical potentials for molecules, e.g. in angular potentials. To alleviate this limitation we propose directional message passing, in which we embed the messages passed between atoms instead of the atoms themselves. Each message is associated with a direction in coordinate space. These directional message embeddings are rotationally equivariant since the associated directions rotate with the molecule. We propose a message passing scheme analogous to belief propagation, which uses the directional information by transforming messages based on the angle between them. Additionally, we use spherical Bessel functions and spherical harmonics to construct theoretically well-founded, orthogonal representations that achieve better performance than the currently prevalent Gaussian radial basis representations while using fewer than 1/4 of the parameters. We leverage these innovations to construct the directional message passing neural network (DimeNet). DimeNet outperforms previous GNNs on average by 76% on MD17 and by 31% on QM9. Our implementation is available online.
Generative models provide a powerful framework for probabilistic reasoning. However, in many domains their use has been hampered by the practical difficulties of inference. This is particularly the case in computer vision, where models of the imaging process tend to be large, loopy and layered. For this reason bottom-up conditional models have traditionally dominated in such domains. We find that widely-used, general-purpose message passing inference algorithms such as Expectation Propagation (EP) and Variational Message Passing (VMP) fail on the simplest of vision models. With these models in mind, we introduce a modification to message passing that learns to exploit their layered structure by passing consensus messages that guide inference towards good solutions. Experiments on a variety of problems show that the proposed technique leads to significantly more accurate inference results, not only when compared to standard EP and VMP, but also when compared to competitive bottom-up conditional models.