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Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP), which was designed to accelerate atomistic structure prediction.…

We propose a novel framework that leverages large language models (LLMs) to guide the rank selection in tensor network models for higher-order data analysis. By utilising the intrinsic reasoning capabilities and domain knowledge of LLMs,…

The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…

Machine learning interatomic potentials (MLIPs) are an emerging modeling technique that promises to provide electronic structure theory accuracy for a fraction of its cost, however, the transferability of MLIPs is a largely unknown factor.…

Pattern learning in an important problem in Natural Language Processing (NLP). Some exhaustive pattern learning (EPL) methods (Bod, 1992) were proved to be flawed (Johnson, 2002), while similar algorithms (Och and Ney, 2004) showed great…

Spherical equivariant graph neural networks (EGNNs) provide a principled framework for learning on three-dimensional molecular and biomolecular systems, where predictions must respect the rotational symmetries inherent in physics. These…

We analyze the problem of high-order polynomial approximation from a many-body physics perspective, and demonstrate the descriptive power of entanglement entropy in capturing model capacity and task complexity. Instantiated with a…

Non-Hermitian topological phases can produce some remarkable properties, compared with their Hermitian counterpart, such as the breakdown of conventional bulk-boundary correspondence and the non-Hermitian topological edge mode. Here, we…

Calculations of heat transport in crystalline materials have recently become mainstream, thanks to machine-learned interatomic potentials that allow for significant computational cost reductions while maintaining the accuracy of…

Large language models (LLMs) demand significant memory and computation resources. Wafer-scale chips (WSCs) provide high computation power and die-to-die (D2D) bandwidth but face a unique trade-off between on-chip memory and compute…

This paper introduces MDP homomorphic networks for deep reinforcement learning. MDP homomorphic networks are neural networks that are equivariant under symmetries in the joint state-action space of an MDP. Current approaches to deep…

We systematically investigate multi-token prediction (MTP) capabilities within LLMs pre-trained for next-token prediction (NTP). We first show that such models inherently possess MTP capabilities via numerical marginalization over…

We have developed a technique combining the accuracy of quantum Monte Carlo in describing the electron correlation with the efficiency of a Machine Learning Potential (MLP). We use kernel regression in combination with SOAP (Smooth Overlap…

Current neural networks architectures are many times harder to train because of the increasing size and complexity of the used datasets. Our objective is to design more efficient training algorithms utilizing causal relationships inferred…

Firms earning prediction plays a vital role in investment decisions, dividends expectation, and share price. It often involves multiple tensor-compatible datasets with non-linear multi-way relationships, spatiotemporal structures, and…

As function approximators, deep neural networks have served as an effective tool to represent various signal types. Recent approaches utilize multi-layer perceptrons (MLPs) to learn a nonlinear mapping from a coordinate to its corresponding…

Tensor factorization is a powerful tool to analyse multi-way data. Compared with traditional multi-linear methods, nonlinear tensor factorization models are capable of capturing more complex relationships in the data. However, they are…

A well-known approach to describe the dynamics of an open quantum system is to compute the master equation evolving the reduced density matrix of the system. This approach plays an important role in describing excitation transfer through…

Determinantal point processes (DPPs) are elegant probabilistic models of repulsion that arise in quantum physics and random matrix theory. In contrast to traditional structured models like Markov random fields, which become intractable and…

Recent works have proven the effectiveness of k-nearest-neighbor machine translation(a.k.a kNN-MT) approaches to produce remarkable improvement in cross-domain translations. However, these models suffer from heavy retrieve overhead on the…