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Determinantal point processes (DPPs) offer an elegant tool for encoding probabilities over subsets of a ground set. Discrete DPPs are parametrized by a positive semidefinite matrix (called the DPP kernel), and estimating this kernel is key…

We present e3nn, a generalized framework for creating E(3) equivariant trainable functions, also known as Euclidean neural networks. e3nn naturally operates on geometry and geometric tensors that describe systems in 3D and transform…

We present a machine-learning method for predicting sharp transitions in a Hamiltonian phase diagram by extrapolating the properties of quantum systems. The method is based on Gaussian Process regression with a combination of kernels chosen…

Transposable Elements (TEs) or jumping genes are the DNA sequences that have an intrinsic capability to move within a host genome from one genomic location to another. Studies show that the presence of a TE within or adjacent to a…

Multi-hop reasoning over real-life knowledge graphs (KGs) is a highly challenging problem as traditional subgraph matching methods are not capable to deal with noise and missing information. To address this problem, it has been recently…

Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative training data and often deteriorates in transition-state…

Simulating water from first principles remains a significant computational challenge due to the slow dynamics of the underlying system. Although machine-learned interatomic potentials (MLPs) can accelerate these simulations, they often fail…

Developing high-entropy ceramics (HECs) with ultra-high melting points (Tm) is crucial for their applications in ultra-high-temperature environments. However, related research has seldom been reported. Here, taking high-entropy diborides…

Determinantal point processes (DPPs) are an elegant model for encoding probabilities over subsets, such as shopping baskets, of a ground set, such as an item catalog. They are useful for a number of machine learning tasks, including product…

Second-order methods have the capability of accelerating optimization by using much richer curvature information than first-order methods. However, most are impractical for deep learning, where the number of training parameters is huge. In…

Background: In cognitive neuroscience the potential of Deep Neural Networks (DNNs) for solving complex classification tasks is yet to be fully exploited. The most limiting factor is that DNNs as notorious 'black boxes' do not provide…

We present a novel method for learning the weights of an artificial neural network - a Message Passing Learning Protocol (MPLP). In MPLP, we abstract every operations occurring in ANNs as independent agents. Each agent is responsible for…

Most state-of-the-art neural network potentials do not account for molecular attributes other than atomic numbers and positions, which limits its range of applicability by design. In this work, we demonstrate the importance of including…

Link prediction infers potential links from observed networks, and is one of the essential problems in network analyses. In contrast to traditional graph representation modeling which only predicts two-way pairwise relations, we propose a…

When studying interacting systems, computing their statistical properties is a fundamental problem in various fields such as physics, applied mathematics, and machine learning. However, this task can be quite challenging due to the…

The Determinantal Point Process (DPP) is a parameterized model for multivariate binary variables, characterized by a correlation kernel matrix. This paper proposes a closed form estimator of this kernel, which is particularly easy to…

Foundational marked temporal point process (MTPP) models, such as the Hawkes process, often use inexpressive model families in order to offer interpretable parameterizations of event data. On the other hand, neural MTPPs models forego this…

Applying deep learning to investigate topological phase transitions (TPTs) becomes a useful method due to not only its ability to recognize patterns but also its statistical excellency to examine the amount of information carried by…

We introduce a new formulation of the Hidden Parameter Markov Decision Process (HiP-MDP), a framework for modeling families of related tasks using low-dimensional latent embeddings. Our new framework correctly models the joint uncertainty…

We introduce a neural network with a recurrent attention model over a possibly large external memory. The architecture is a form of Memory Network (Weston et al., 2015) but unlike the model in that work, it is trained end-to-end, and hence…