Related papers: What drives performance in molecular MPNNs? An ope…

Graph neural networks (GNNs) and message passing neural networks (MPNNs) have been proven to be expressive for subgraph structures in many applications. Some applications in heterogeneous graphs require explicit edge modeling, such as…

The ability to learn polynomials and generalize out-of-distribution is essential for simulation metamodels in many disciplines of engineering, where the time step updates are described by polynomials. While feed forward neural networks can…

Neural Functional Networks (NFNs) have gained increasing interest due to their wide range of applications, including extracting information from implicit representations of data, editing network weights, and evaluating policies. A key…

As the "Mobile AI" revolution continues to grow, so does the need to understand the behaviour of edge-deployed deep neural networks. In particular, MobileNets are the go-to family of deep convolutional neural networks (CNN) for mobile.…

We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs…

Developing strong AI signifies the arrival of technological singularity, contributing greatly to advancing human civilization and resolving social issues. Neural networks (NNs) and deep learning, which utilize NNs, are expected to lead to…

The emergent multi-principal element alloys (MPEAs) provide a vast compositional space to search for novel materials for technological advances. However, how to efficiently identify optimal compositions from such a large design space for…

An adaptive bandwidth selection procedure for the mixture kernel in the maximum mean discrepancy (MMD) for fitting generative moment matching networks (GMMNs) is introduced, and its ability to improve the learning of copula random number…

Accurate prediction of molecular properties in complex chemical systems is crucial for accelerating material discovery and chemical innovation. However, current computational methods often struggle to capture the intricate compositional…

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…

As Large Language Model (LLM) based Multi-Agent Systems (MAS) evolve from experimental pilots to complex, persistent ecosystems, the limitations of direct agent-to-agent communication have become increasingly apparent. Current architectures…

Financial performance management is at the core of business management and has historically relied on financial ratio analysis using Balance Sheet and Income Statement data to assess company performance as compared with competitors. Little…

Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, several equivariant message passing neural networks (MPNNs) have been shown to outperform models built using…

This paper investigates the usage of kernel functions at the different layers in a convolutional neural network. We carry out extensive studies of their impact on convolutional, pooling and fully-connected layers. We notice that the linear…

The explosive growth of various types of big data and advances in AI technologies have catalyzed a new type of workloads called multi-modal DNNs. Multi-modal DNNs are capable of interpreting and reasoning about information from multiple…

Estimating the out-of-distribution performance in regimes where labels are scarce is critical to safely deploy foundation models. Recently, it was shown that ensembles of neural networks observe the phenomena "agreement-on-the-line", which…

Deep learning based methods have been widely applied to predict various kinds of molecular properties in the pharmaceutical industry with increasingly more success. Solvation free energy is an important index in the field of organic…

Graph neural networks (GNNs) for link prediction can loosely be divided into two broad categories. First, \emph{node-wise} architectures pre-compute individual embeddings for each node that are later combined by a simple decoder to make…

Sparse matrix vector multiplication (SpMV) is one of the most common operations in scientific and high-performance applications, and is often responsible for the application performance bottleneck. While the sparse matrix representation has…

Integrating multi-omics data, such as DNA methylation, mRNA expression, and microRNA (miRNA) expression, offers a comprehensive view of the biological mechanisms underlying disease. However, the high dimensionality of multi-omics data, the…