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Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…

Originating in quantum physics, tensor networks (TNs) have been widely adopted as exponential machines and parameter decomposers for recognition tasks. Typical TN models, such as Matrix Product States (MPS), have not yet achieved successful…

Social recommendation based on social network has achieved great success in improving the performance of recommendation system. Since social network (user-user relations) and user-item interactions are both naturally represented as…

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such…

Graph neural networks (GNNs) have excelled in predictive modeling for both crystals and molecules, owing to the expressiveness of graph representations. High-entropy alloys (HEAs), however, lack chemical long-range order, limiting the…

We consider the prediction of general tensor properties of crystalline materials, including dielectric, piezoelectric, and elastic tensors. A key challenge here is how to make the predictions satisfy the unique tensor equivariance to O(3)…

Transfer Learning enables Convolutional Neural Networks (CNN) to acquire knowledge from a source domain and transfer it to a target domain, where collecting large-scale annotated examples is time-consuming and expensive. Conventionally,…

Tensor networks (TNs) and neural networks (NNs) are two fundamental data modeling approaches. TNs were introduced to solve the curse of dimensionality in large-scale tensors by converting an exponential number of dimensions to polynomial…

Recurrent neural networks (RNNs) are powerful tools for sequential modeling, but typically require significant overparameterization and regularization to achieve optimal performance. This leads to difficulties in the deployment of large…

This paper describes a new method for representing embedding tables of graph neural networks (GNNs) more compactly via tensor-train (TT) decomposition. We consider the scenario where (a) the graph data that lack node features, thereby…

Graph neural networks (GNNs) are a powerful architecture for tackling graph learning tasks, yet have been shown to be oblivious to eminent substructures such as cycles. We present TOGL, a novel layer that incorporates global topological…

Two architectures that generalize convolutional neural networks (CNNs) for the processing of signals supported on graphs are introduced. We start with the selection graph neural network (GNN), which replaces linear time invariant filters…

TensorNetwork is an open source library for implementing tensor network algorithms in TensorFlow. We describe a tree tensor network (TTN) algorithm for approximating the ground state of either a periodic quantum spin chain (1D) or a lattice…

Recent findings indicate that over-parametrization, while crucial for successfully training deep neural networks, also introduces large amounts of redundancy. Tensor methods have the potential to efficiently parametrize over-complete…

In this work, we present Multimodal Equivariant Inverse Design Network (MEIDNet), a framework that jointly learns structural information and materials properties through contrastive learning, while encoding structures via an equivariant…

Recently, deep neural network models for graph-structured data have been demonstrating to be influential in recommendation systems. Graph Neural Network (GNN), which can generate high-quality embeddings by capturing graph-structured…

Inspired by the ConvNets with structured hidden representations, we propose a Tensor-based Neural Network, TCNN. Different from ConvNets, TCNNs are composed of structured neurons rather than scalar neurons, and the basic operation is neuron…

Accurately predicting the elastic properties of crystalline solids is vital for computational materials science. However, traditional atomistic scale ab initio approaches are computationally intensive, especially for studying complex…

Graph Neural Networks (GNNs) have shown to be powerful tools for graph analytics. The key idea is to recursively propagate and aggregate information along edges of the given graph. Despite their success, however, the existing GNNs are…

Graph neural networks (GNN) extends deep learning to graph-structure dataset. Similar to Convolutional Neural Networks (CNN) using on image prediction, convolutional and pooling layers are the foundation to success for GNN on graph…