Related papers: NEP-CG and NEP-AACG: Efficient coarse-grained and …

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…

The demonstrated success of transfer learning has popularized approaches that involve pretraining models from massive data sources and subsequent finetuning towards a specific task. While such approaches have become the norm in fields such…

The ability to understand and engineer molecular structures relies on having accurate descriptions of the energy as a function of atomic coordinates. Here we outline a new paradigm for deriving energy functions of hyperdimensional molecular…

Electroencephalogram (EEG) signals are highly susceptible to artifacts, resulting in a low signal-to-noise ratio which makes extraction of meaningful neural information challenging. Artifact Subspace Reconstruction (ASR) is one of the most…

Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this…

Despite their success, large pretrained vision models remain vulnerable to catastrophic forgetting when adapted to new tasks in class-incremental settings. Parameter-efficient fine-tuning (PEFT) alleviates this by restricting trainable…

Conventional predictive Artificial Neural Networks (ANNs) commonly employ deterministic weight matrices; therefore, their prediction is a point estimate. Such a deterministic nature in ANNs causes the limitations of using ANNs for medical…

Coarse-graining (CG) accelerates molecular simulations of protein dynamics by simulating sets of atoms as singular beads. Backmapping is the opposite operation of bringing lost atomistic details back from the CG representation. While…

Graph Neural Networks (GNNs) are becoming a promising technique in various domains due to their excellent capabilities in modeling non-Euclidean data. Although a spectrum of accelerators has been proposed to accelerate the inference of…

A novel convolution neural network model, abbreviated NL-CNN is proposed, where nonlinear convolution is emulated in a cascade of convolution + nonlinearity layers. The code for its implementation and some trained models are made publicly…

We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…

Several Convolutional Deep Learning models have been proposed to classify the cognitive states utilizing several neuro-imaging domains. These models have achieved significant results, but they are heavily designed with millions of…

This paper introduces ActPC-Geom, an approach to accelerate Active Predictive Coding (ActPC) in neural networks by integrating information geometry, specifically using Wasserstein-metric-based methods for measure-dependent gradient flows.…

Coarse-grained (CG) force field methods for molecular systems are a crucial tool to simulate large biological macromolecules and are therefore essential for characterisations of biomolecular systems. While state-of-the-art deep learning…

Neural networks provide a prospective tool for error mitigation in quantum simulation of physical systems. However, we need both noisy and noise-free data to train neural networks to mitigate errors in quantum computing results. Here, we…

Conditional neural processes (CNPs; Garnelo et al., 2018a) are attractive meta-learning models which produce well-calibrated predictions and are trainable via a simple maximum likelihood procedure. Although CNPs have many advantages, they…

Computational experiments are exploited in finding a well-designed processing path to optimize material structures for desired properties. This requires understanding the interplay between the processing-(micro)structure-property linkages…

Coarse-grained (CG) modeling enables molecular simulations to reach time and length scales inaccessible to fully atomistic methods. For classical CG models, the choice of mapping, that is, how atoms are grouped into CG sites, is a major…

Machine learning (ML) has become widely used in the development of interatomic potentials for molecular dynamics simulations. However, most ML potentials are still much slower than classical interatomic potentials and are usually trained…

Common wisdom in the graph neural network (GNN) community dictates that anisotropic models -- in which messages sent between nodes are a function of both the source and target node -- are required to achieve state-of-the-art performance.…