ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.Comment: 55 pages, 14 figures, 2 table

Neural Graph Collaborative Filtering

Learning vector representations (aka. embeddings) of users and items lies at the core of modern recommender systems. Ranging from early matrix factorization to recently emerged deep learning based methods, existing efforts typically obtain a user's (or an item's) embedding by mapping from pre-existing features that describe the user (or the item), such as ID and attributes. We argue that an inherent drawback of such methods is that, the collaborative signal, which is latent in user-item interactions, is not encoded in the embedding process. As such, the resultant embeddings may not be sufficient to capture the collaborative filtering effect. In this work, we propose to integrate the user-item interactions -- more specifically the bipartite graph structure -- into the embedding process. We develop a new recommendation framework Neural Graph Collaborative Filtering (NGCF), which exploits the user-item graph structure by propagating embeddings on it. This leads to the expressive modeling of high-order connectivity in user-item graph, effectively injecting the collaborative signal into the embedding process in an explicit manner. We conduct extensive experiments on three public benchmarks, demonstrating significant improvements over several state-of-the-art models like HOP-Rec and Collaborative Memory Network. Further analysis verifies the importance of embedding propagation for learning better user and item representations, justifying the rationality and effectiveness of NGCF. Codes are available at https://github.com/xiangwang1223/neural_graph_collaborative_filtering.Comment: SIGIR 2019; the latest version of NGCF paper, which is distinct from the version published in ACM Digital Librar

NAIS: Neural Attentive Item Similarity Model for Recommendation

Item-to-item collaborative filtering (aka. item-based CF) has been long used for building recommender systems in industrial settings, owing to its interpretability and efficiency in real-time personalization. It builds a user's profile as her historically interacted items, recommending new items that are similar to the user's profile. As such, the key to an item-based CF method is in the estimation of item similarities. Early approaches use statistical measures such as cosine similarity and Pearson coefficient to estimate item similarities, which are less accurate since they lack tailored optimization for the recommendation task. In recent years, several works attempt to learn item similarities from data, by expressing the similarity as an underlying model and estimating model parameters by optimizing a recommendation-aware objective function. While extensive efforts have been made to use shallow linear models for learning item similarities, there has been relatively less work exploring nonlinear neural network models for item-based CF. In this work, we propose a neural network model named Neural Attentive Item Similarity model (NAIS) for item-based CF. The key to our design of NAIS is an attention network, which is capable of distinguishing which historical items in a user profile are more important for a prediction. Compared to the state-of-the-art item-based CF method Factored Item Similarity Model (FISM), our NAIS has stronger representation power with only a few additional parameters brought by the attention network. Extensive experiments on two public benchmarks demonstrate the effectiveness of NAIS. This work is the first attempt that designs neural network models for item-based CF, opening up new research possibilities for future developments of neural recommender systems

Fast matrix computations for pair-wise and column-wise commute times and Katz scores

We first explore methods for approximating the commute time and Katz score between a pair of nodes. These methods are based on the approach of matrices, moments, and quadrature developed in the numerical linear algebra community. They rely on the Lanczos process and provide upper and lower bounds on an estimate of the pair-wise scores. We also explore methods to approximate the commute times and Katz scores from a node to all other nodes in the graph. Here, our approach for the commute times is based on a variation of the conjugate gradient algorithm, and it provides an estimate of all the diagonals of the inverse of a matrix. Our technique for the Katz scores is based on exploiting an empirical localization property of the Katz matrix. We adopt algorithms used for personalized PageRank computing to these Katz scores and theoretically show that this approach is convergent. We evaluate these methods on 17 real world graphs ranging in size from 1000 to 1,000,000 nodes. Our results show that our pair-wise commute time method and column-wise Katz algorithm both have attractive theoretical properties and empirical performance.Comment: 35 pages, journal version of http://dx.doi.org/10.1007/978-3-642-18009-5_13 which has been submitted for publication. Please see http://www.cs.purdue.edu/homes/dgleich/publications/2011/codes/fast-katz/ for supplemental code