相关论文: Active Learning A Neural Network Model For Gold Cl…

The topology of nanoporous metals is crucial for determining their mechanical response. In this work, we generated 6,000 gold and 422 silver nanoporous structures and calculated three components of elastic modulus with Molecular Dynamics…

We develop a high-dimensional neural network potential (NNP) to describe the structural and energetic properties of borophene deposited on silver. This NNP has the accuracy of DFT calculations while achieving computational speedups of…

The scarcity of labelled data makes training Deep Neural Network (DNN) models in bioacoustic applications challenging. In typical bioacoustics applications, manually labelling the required amount of data can be prohibitively expensive. To…

Network Traffic Classification (NTC) has become an important feature in various network management operations, e.g., Quality of Service (QoS) provisioning and security services. Machine Learning (ML) algorithms as a popular approach for NTC…

Artificial Neural Networks (ANNs) have emerged as hot topics in the research community. Despite the success of ANNs, it is challenging to train and deploy modern ANNs on commodity hardware due to the ever-increasing model size and the…

Machine Learning (ML) potentials such as Gaussian Approximation Potential (GAP) have demonstrated impressive capabilities in mapping structure to properties across diverse systems. Here, we introduce a GAP model for low-dimensional Ni…

Quantum machine learning, as an extension of classical machine learning that harnesses quantum mechanics, facilitates effiient learning from data encoded in quantum states. Training a quantum neural network typically demands a substantial…

Active Learning (AL) has been a powerful paradigm for improving model efficiency and performance by selecting the most informative data points for labeling and training. In recent active learning frameworks, Large Language Models (LLMs)…

Feed-forward, fully-connected Artificial Neural Networks (ANNs) or the so-called Multi-Layer Perceptrons (MLPs) are well-known universal approximators. However, their learning performance varies significantly depending on the function or…

ANN (Artificial Neural Networks) modeling methodology was adopted for predicting mechanical properties of aluminum cast composite materials. For this purpose aluminum alloy were developed using conventional foundry method. The composite…

Linear layers in neural networks (NNs) trained by gradient descent can be expressed as a key-value memory system which stores all training datapoints and the initial weights, and produces outputs using unnormalised dot attention over the…

The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost comparable to that of classical force fields. Training an ML model…

Extracting consistent statistics between relevant free-energy minima of a molecular system is essential for physics, chemistry and biology. Molecular dynamics (MD) simulations can aid in this task but are computationally expensive,…

Conventional active learning (AL) frameworks aim to reduce the cost of data annotation by actively requesting the labeling for the most informative data points. However, introducing AL to data hungry deep learning algorithms has been a…

Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…

One of the fundamental limitations of Deep Neural Networks (DNN) is its inability to acquire and accumulate new cognitive capabilities. When some new data appears, such as new object classes that are not in the prescribed set of objects…

Accurate and efficient characterization of nanoparticles (NPs), particularly regarding particle size distribution, is essential for advancing our understanding of their structure-property relationships and facilitating their design for…

The understanding of inorganic reactions, especially those far from the equilibrium state, is relatively limited due to their inherent complexity. Poor understandings on the underlying synthetic chemistry have constrained the design of…

Pretrained on web-scale open data, VLMs offer powerful capabilities for solving downstream tasks after being adapted to task-specific labeled data. Yet, data labeling can be expensive and may demand domain expertise. Active Learning (AL)…

Neural Network Potentials (NNPs) have attracted significant attention as a method for accelerating density functional theory (DFT) calculations. However, conventional NNP models typically do not incorporate spin degrees of freedom, limiting…