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Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

We have designed a new method to fit the energy and atomic forces using a single artificial neural network (SANN) for any number of chemical species present in a molecular system. The traditional approach for fitting the potential energy…

Developing machine learning protocols for molecular simulations requires comprehensive and efficient datasets. Here we introduce the QMe14S dataset, comprising 186,102 small organic molecules featuring 14 elements (H, B, C, N, O, F, Al, Si,…

The probability distribution describing the state of a Stochastic Reaction Network evolves according to the Chemical Master Equation (CME). It is common to estimated its solution using Monte Carlo methods such as the Stochastic Simulation…

Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques have been recently proposed to learn CG…

Spiking Neural Networks (SNNs) hold great potential to realize brain-inspired, energy-efficient computational systems. However, current SNNs still fall short in terms of multi-scale temporal processing compared to their biological…

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…

Biological nervous systems exhibit astonishing complexity .Neuroscientists aim to capture this com- plexity by modeling and simulation of biological processes. Often very comple xm odels are nec- essary to depict the processes, which makes…

The performance of machine learning interatomic potentials relies on the quality of the training dataset. In this work, we present an approach for generating diverse and representative training data points which initiates with \it{ab…

Optical Character Recognition (OCR) is an established task with the objective of identifying the text present in an image. While many off-the-shelf OCR models exist, they are often trained for either scientific (e.g., formulae) or generic…

The last decade has seen the rise of neuromorphic architectures based on artificial spiking neural networks, such as the SpiNNaker, TrueNorth, and Loihi systems. The massive parallelism and co-locating of computation and memory in these…

Semantic segmentation for medical 3D image stacks enables accurate volumetric reconstructions, computer-aided diagnostics and follow up treatment planning. In this work, we present a novel variant of the Unet model called the NUMSnet that…

Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…

Brain-inspired machine intelligence research seeks to develop computational models that emulate the information processing and adaptability that distinguishes biological systems of neurons. This has led to the development of spiking neural…

Increasing the throughput of the Transformer architecture, a foundational component used in numerous state-of-the-art models for vision and language tasks (e.g., GPT, LLaVa), is an important problem in machine learning. One recent and…

Spiking neural network (SNN) has emerged as a promising paradigm in computational neuroscience and artificial intelligence, offering advantages such as low energy consumption and small memory footprint. However, their practical adoption is…

A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator.…

In synaptic molecular communication, the activation of postsynaptic receptors by neurotransmitters (NTs) is governed by a stochastic reaction-diffusion process and, hence, inherently random. It is currently not fully understood how this…

Nowadays we witness a miniaturisation trend in the semiconductor industry backed up by groundbreaking discoveries and designs in nanoscale characterisation and fabrication. To facilitate the trend and produce ever smaller, faster and…

Polymer nanocomposites (PNCs) offer a broad range of thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of PNCs due to their enormous…