Related papers: MAISE: Construction of neural network interatomic …

Spiking Neural Networks (SNNs) have received considerable attention not only for their superiority in energy efficiency with discrete signal processing but also for their natural suitability to integrate multi-scale biological plasticity.…

Neural architecture search (NAS) is a promising method for automatically design neural architectures. NAS adopts a search strategy to explore the predefined search space to find outstanding performance architecture with the minimum…

The algorithm and testing of the Multi-algorithm-collaborative Universal Structure-prediction Environment ({\sc Muse}) are detailed. Presently, in {\sc Muse} I combined the evolutionary, the simulated annealing, and the basin hopping…

Neuroevolution has greatly promoted Deep Neural Network (DNN) architecture design and its applications, while there is a lack of methods available across different DNN types concerning both their scale and performance. In this study, we…

Physics-informed neural network (PINN) has been a prevalent framework for solving PDEs since proposed. By incorporating the physical information into the neural network through loss functions, it can predict solutions to PDEs in an…

In this work, we employ neural architecture search (NAS) to enhance the efficiency of deploying diverse machine learning (ML) tasks on in-memory computing (IMC) architectures. Initially, we design three fundamental components inspired by…

When creating training data for machine-learned interatomic potentials (MLIPs), it is common to create initial structures and evolve them using molecular dynamics to sample a larger configuration space. We benchmark two other modalities of…

Natural lifeforms specialise to their environmental niches across many levels; from low-level features such as DNA and proteins, through to higher-level artefacts including eyes, limbs, and overarching body plans. We propose Multi-Level…

Ensembles of separate neural networks (NNs) have shown superior accuracy and confidence calibration over single NN across tasks. To improve the hardware efficiency of ensembles of separate NNs, recent methods create ensembles within a…

Bayesian neural networks (BNNs) have received an increased interest in the last years. In BNNs, a complete posterior distribution of the unknown weight and bias parameters of the network is produced during the training stage. This…

Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of fragments required for chemical…

While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are…

We present the Material Masked Autoencoder (MMAE), a self-supervised Vision Transformer pretrained on a large corpus of short-fiber composite images via masked image reconstruction. The pretrained MMAE learns latent representations that…

In the architectural design process, floorplan design is often a dynamic and iterative process. Architects progressively draw various parts of the floorplan according to their ideas and requirements, continuously adjusting and refining…

Due to their ability to recognize complex patterns, neural networks can drive a paradigm shift in the analysis of materials science data. Here, we introduce ARISE, a crystal-structure identification method based on Bayesian deep learning.…

Detecting structural change in dynamic network data has wide-ranging applications. Existing approaches typically divide the data into time bins, extract network features within each bin, and then compare these features over time. This…

Neuroevolutionary algorithms, automatic searches of neural network structures by means of evolutionary techniques, are computationally costly procedures. In spite of this, due to the great performance provided by the architectures which are…

We propose a method of neural evolution structures (NESs) combining artificial neural networks (ANNs) and evolutionary algorithms (EAs) to generate High Entropy Alloys (HEAs) structures. Our inverse design approach is based on pair…

Neural Architecture Search (NAS) relies heavily on labeled data, which is labor-intensive and time-consuming to obtain. In this paper, we propose a novel NAS method based on an unsupervised paradigm, specifically Masked Autoencoders (MAE),…

Neural architecture search (NAS) finds high performing networks for a given task. Yet the results of NAS are fairly prosaic; they did not e.g. create a shift from convolutional structures to transformers. This is not least because the…