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As the role of artificial intelligence becomes increasingly pivotal in modern society, the efficient training and deployment of deep neural networks have emerged as critical areas of focus. Recent advancements in attention-based large…

We present PyXtal FF, a package based on Python programming language, for developing machine learning potentials (MLPs). The aim of PyXtal FF is to promote the application of atomistic simulations by providing several choices of structural…

We study the problem of using low computational cost to automate the choices of learners and hyperparameters for an ad-hoc training dataset and error metric, by conducting trials of different configurations on the given training data. We…

In this paper we demonstrate how the Nengo neural modeling and simulation libraries enable users to quickly develop robotic perception and action neural networks for simulation on neuromorphic hardware using familiar tools, such as Keras…

Machine-learning interatomic potentials (MLIPs) such as neuroevolution potentials (NEP) combine quantum-mechanical accuracy with computational efficiency significantly accelerate atomistic dynamic simulations. Trained by derivative-free…

Highly accurate force fields are a mandatory requirement to generate predictive simulations. Here we present the path for the construction of machine learned molecular force fields by discussing the hierarchical pathway from generating the…

We present a generally-applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in explicit solvent using H$_2$O$_2$ and CH$_3$SO$_3$H in phenol as an example.…

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,…

Over the past few years machine learning has seen a renewed explosion of interest, following a number of studies showing the effectiveness of neural networks in a range of tasks which had previously been considered incredibly hard. Neural…

Artificial neural networks (ANNs), have become ubiquitous and revolutionized many applications ranging from computer vision to medical diagnoses. However, they offer a fundamentally connectionist and distributed approach to computing, in…

Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity)…

To alleviate hardware scarcity in training large deep neural networks (DNNs), particularly large language models (LLMs), we present FusionLLM, a decentralized training system designed and implemented for training DNNs using geo-distributed…

Machine learning (ML) is increasingly used in network data planes for advanced traffic analysis, but existing solutions (such as FlowLens, N3IC, BoS) still struggle to simultaneously achieve low latency, high throughput, and high accuracy.…

This study introduces PINN4PF, an end-to-end deep learning architecture for power flow (PF) analysis that effectively captures the nonlinear dynamics of large-scale modern power systems. The proposed neural network (NN) architecture…

Neural network potentials (NNPs) are crucial for accelerating computational materials science by surrogating density functional theory (DFT) calculations. Improving their accuracy is possible through pre-training and fine-tuning, where an…

The architecture of a neural network and the selection of its activation function are both fundamental to its performance. Equally vital is ensuring these two elements are well-matched, as their alignment is key to achieving effective…

Since its debut in 2016, Federated Learning (FL) has been tied to the inner workings of Deep Neural Networks (DNNs). On the one hand, this allowed its development and widespread use as DNNs proliferated. On the other hand, it neglected all…

Recent breakthroughs in computing power have made it feasible to use machine learning and deep learning to advance scientific computing in many fields, including fluid mechanics, solid mechanics, materials science, etc. Neural networks, in…

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…

In this work we propose Neuro-Nav, an open-source library for neurally plausible reinforcement learning (RL). RL is among the most common modeling frameworks for studying decision making, learning, and navigation in biological organisms. In…