Related papers: Equivariant Tensor Network Potentials
Tensor networks were developed in the context of many-body physics as compressed representations of multiparticle quantum states. These representations mitigate the exponential complexity of many-body systems by capturing only the most…
Message-passing graph neural network interatomic potentials (GNN-IPs), particularly those with equivariant representations such as NequIP, are attracting significant attention due to their data efficiency and high accuracy. However,…
Machine-learning interatomic potential (MLIP) has been of growing interest as a useful method to describe the energetics of systems of interest. In the present study, we examine the accuracy of linearized pairwise MLIPs and…
Tensorizing a neural network involves reshaping some or all of its dense weight matrices into higher-order tensors and approximating them using low-rank tensor network decompositions. This technique has shown promise as a model compression…
Machine-Learning Interatomic Potentials (MLIPs) have surged in popularity due to their promise of expanding the spatiotemporal scales possible for simulating molecules with high fidelity. The accuracy of any MLIP is dependent on the data…
In this work, we propose a balanced multi-component and multi-layer neural network (MMNN) structure to accurately and efficiently approximate functions with complex features, in terms of both degrees of freedom and computational cost. The…
With the increasing adoption of machine learning tools like neural networks across several domains, interesting connections and comparisons to concepts from other domains are coming to light. In this work, we focus on the class of Tensor…
Machine Learning Interatomic Potentials (MLIPs) achieve near ab initio accuracy at a fraction of the cost of quantum-mechanical simulations, yet they remain prone to silent failures on out-of-distribution configurations, making principled…
Tensor Networks have emerged as a prominent alternative to neural networks for addressing Machine Learning challenges in foundational sciences, paving the way for their applications to real-life problems. This paper introduces tn4ml, a…
Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…
Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…
The use of machine learning interatomic potentials (MLIPs) in simulations of materials is a state-of-the-art approach, which allows achieving nearly \textit{ab initio} accuracy with orders of magnitude less computational cost.…
Tensor network operators, such as the matrix product operator (MPO) and the projected entangled-pair operator (PEPO), can provide efficient representation of certain linear operators in high dimensional spaces. This paper focuses on the…
This paper puts forward a framework to accelerate Electromagnetic Transient (EMT) simulations by replacing individual components with trained Physics-Informed Neural Networks (PINNs). EMT simulations are considered the cornerstone of…
We have developed TTNOpt, a software package that utilizes tree tensor networks (TTNs) for quantum spin systems and high-dimensional data analysis. TTNOpt provides efficient and powerful TTN computations by locally optimizing the network…
Machine learning force fields (MLFFs) are a promising approach to balance the accuracy of quantum mechanics with the efficiency of classical potentials, yet selecting an optimal model amid increasingly diverse architectures that delivers…
Extreme Learning Machine (ELM) is an efficient and effective least-square-based learning algorithm for classification, regression problems based on single hidden layer feed-forward neural network (SLFN). It has been shown in the literature…
Message-passing neural networks (MPNNs) are the leading architecture for deep learning on graph-structured data, in large part due to their simplicity and scalability. Unfortunately, it was shown that these architectures are limited in…
Multitask learning (MTL) can utilize the relatedness between multiple tasks for performance improvement. The advent of multimodal data allows tasks to be referenced by multiple indices. High-order tensors are capable of providing efficient…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…