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Forecasting is critical in areas such as finance, biology, and healthcare. Despite the progress in the field, making accurate forecasts remains challenging because real-world time series contain both global trends, local fine-grained…
Crystal property prediction is a crucial aspect of developing novel materials. However, there are two technical challenges to be addressed for speeding up the investigation of crystals. First, labeling crystal properties is intrinsically…
Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph…
Crystal material representation is the foundation of crystal material research. Existing works consider crystal molecules as graph data with different representation methods and leverage the advantages of techniques in graph learning. A…
The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…
We consider representation learning on periodic graphs encoding crystal materials. Different from regular graphs, periodic graphs consist of a minimum unit cell repeating itself on a regular lattice in 3D space. How to effectively encode…
Application of artificial intelligence (AI) has been ubiquitous in the growth of research in the areas of basic sciences. Frequent use of machine learning (ML) and deep learning (DL) based methodologies by researchers has resulted in…
Understanding how anatomical shapes evolve in response to developmental covariates and quantifying their spatially varying uncertainties is critical in healthcare research. Existing approaches typically rely on global time-warping…
Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as…
Automated interpretability research aims to identify concepts encoded in neural network features to enhance human understanding of model behavior. Within the context of large language models (LLMs) for natural language processing (NLP),…
We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…
Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science. Unlike molecules, crystal structures exhibit infinite periodic arrangements of atoms, requiring methods capable of capturing…
Recent work has shown the potential of graph neural networks to efficiently predict material properties, enabling high-throughput screening of materials. Training these models, however, often requires large quantities of labelled data,…
Accurately forecasting GPU workloads is essential for AI infrastructure, enabling efficient scheduling, resource allocation, and power management. Modern workloads are highly volatile, multiple periodicity, and heterogeneous, making them…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
Periodic material or crystal property prediction using machine learning has grown popular in recent years as it provides a computationally efficient replacement for classical simulation methods. A crucial first step for any of these…
Scene graphs have emerged as accurate descriptive priors for image generation and manipulation tasks, however, their complexity and diversity of the shapes and relations of objects in data make it challenging to incorporate them into the…
Crystal structure modeling with graph neural networks is essential for various applications in materials informatics, and capturing SE(3)-invariant geometric features is a fundamental requirement for these networks. A straightforward…