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Register a new userHeterogeneous relational message passing networks for molecular dynamics simulations
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With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties, machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics, material science, chemistry, and biology. While existing machine learning models have yielded superior performances in many occasions, most of them model and process molecular systems in terms of homogeneous graph, which severely limits the expressive power for representing diverse interactions. In practice, graph data with multiple node and edge types is ubiquitous and more appropriate for molecular systems. Thus, we propose the heterogeneous relational message passing network (HermNet), an end-to-end heterogeneous graph neural networks, to efficiently express multiple interactions in a single model with {it ab initio} accuracy. HermNet performs impressively against many top-performing models on both molecular and extended systems. Specifically, HermNet outperforms other tested models in nearly 75%, 83% and 94% of tasks on MD17, QM9 and extended systems datasets, respectively. Finally, we elucidate how the design of HermNet is compatible with quantum mechanics from the perspective of the density functional theory. Besides, HermNet is a universal framework, whose sub-networks could be replaced by other advanced models.
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Community is a common characteristic of networks including social networks, biological networks, computer and information networks, to name a few. Community detection is a basic step for exploring and analysing these network data. Typically, homogenous network is a type of networks which consists of only one type of objects with one type of links connecting them. There has been a large body of developments in models and algorithms to detect communities over it. However, real-world networks naturally exhibit heterogeneous qualities appearing as multiple types of objects with multi-relational links connecting them. Those heterogeneous information could facilitate the community detection for its constituent homogeneous networks, but has not been fully explored. In this paper, we exploit heterogeneous multi-relational networks (HMRNet) and propose an efficient message passing based algorithm to simultaneously detect communities for all homogeneous networks. Specifically, an HMRNet is reorganized into a hierarchical structure with homogeneous networks as its layers and heterogeneous links connecting them. To detect communities in such an HMRNet, the problem is formulated as a maximum a posterior (MAP) over a factor graph. Finally a message passing based algorithm is derived to find a best solution of the MAP problem. Evaluation on both synthetic and real-world networks confirms the effectiveness of the proposed method.
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.
We consider representation learning from 3D graphs in which each node is associated with a spatial position in 3D. This is an under explored area of research, and a principled framework is currently lacking. In this work, we propose a generic framework, known as the 3D graph network (3DGN), to provide a unified interface at different levels of granularity for 3D graphs. Built on 3DGN, we propose the spherical message passing (SMP) as a novel and specific scheme for realizing the 3DGN framework in the spherical coordinate system (SCS). We conduct formal analyses and show that the relative location of each node in 3D graphs is uniquely defined in the SMP scheme. Thus, our SMP represents a complete and accurate architecture for learning from 3D graphs in the SCS. We derive physically-based representations of geometric information and propose the SphereNet for learning representations of 3D graphs. We show that existing 3D deep models can be viewed as special cases of the SphereNet. Experimental results demonstrate that the use of complete and accurate 3D information in 3DGN and SphereNet leads to significant performance improvements in prediction tasks.
The problem of targeted network immunization can be defined as the one of finding a subset of nodes in a network to immunize or vaccinate in order to minimize a tradeoff between the cost of vaccination and the final (stationary) expected infection under a given epidemic model. Although computing the expected infection is a hard computational problem, simple and efficient mean-field approximations have been put forward in the literature in recent years. The optimization problem can be recast into a constrained one in which the constraints enforce local mean-field equations describing the average stationary state of the epidemic process. For a wide class of epidemic models, including the susceptible-infected-removed and the susceptible-infected-susceptible models, we define a message-passing approach to network immunization that allows us to study the statistical properties of epidemic outbreaks in the presence of immunized nodes as well as to find (nearly) optimal immunization sets for a given choice of parameters and costs. The algorithm scales linearly with the size of the graph and it can be made efficient even on large networks. We compare its performance with topologically based heuristics, greedy methods, and simulated annealing.
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.
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