Related papers: Efficient GPU-Accelerated Training of a Neuroevolu…

With the rapid development of Deep Learning, more and more applications on the cloud and edge tend to utilize large DNN (Deep Neural Network) models for improved task execution efficiency as well as decision-making quality. Due to memory…

Accurate structural relaxation is critical for advanced materials design. Traditional approaches built on physics-derived first-principles calculations are computationally expensive, motivating the creation of machine-learning interatomic…

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…

Recent developments in machine learning interatomic potentials (MLIPs) have empowered even non-experts in machine learning to train MLIPs for accelerating materials simulations. However, the current literature lacks clear standards for…

Meta-learning offers a principled framework leveraging \emph{task-invariant} priors from related tasks, with which \emph{task-specific} models can be fine-tuned on downstream tasks, even with limited data records. Gradient-based…

Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with machine learning, they often rely on pre-selected…

Single-Program-Multiple-Data (SPMD) parallelism has recently been adopted to train large deep neural networks (DNNs). Few studies have explored its applicability on heterogeneous clusters, to fully exploit available resources for large…

Unrolled neural networks have recently achieved state-of-the-art accelerated MRI reconstruction. These networks unroll iterative optimization algorithms by alternating between physics-based consistency and neural-network based…

Accurate yet transferable machine-learning interatomic potentials (MLIPs) are essential for accelerating materials and chemical discovery. However, most universal MLIPs overfit to narrow datasets or computational protocols, limiting their…

Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…

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.…

New types of machine learning hardware in development and entering the market hold the promise of revolutionizing deep learning in a manner as profound as GPUs. However, existing software frameworks and training algorithms for deep learning…

Deep Neural Network (DNN) models have continuously been growing in size in order to improve the accuracy and quality of the models. Moreover, for training of large DNN models, the use of heterogeneous GPUs is inevitable due to the short…

We present GRIP, a graph neural network accelerator architecture designed for low-latency inference. AcceleratingGNNs is challenging because they combine two distinct types of computation: arithmetic-intensive vertex-centric operations and…

We developed a machine learning interatomic potential (MLIP) for Ge-rich GeSbTe alloys of interest for applications in phase change memories embedded in microcontrollers. The MLIP was generated by fitting with a neural network method a…

Universal Machine Learning Interactomic Potentials (MLIPs) enable accelerated simulations for materials discovery. However, current research efforts fail to impactfully utilize MLIPs due to: 1. Overreliance on Density Functional Theory…

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…

Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses biased or unbiased molecular dynamics (MD) to generate candidate…

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational…

Universal machine learning interatomic potentials (uMLIPs) have recently been formulated and shown to generalize well. When applied out-of-sample, further data collection for improvement of the uMLIPs may, however, be required. In this work…