Related papers: An Efficient MCMC Approach to Energy Function Opti…

Methods for neural network hyperparameter optimization and meta-modeling are computationally expensive due to the need to train a large number of model configurations. In this paper, we show that standard frequentist regression models can…

Pseudo-marginal Metropolis-Hastings (pmMH) is a versatile algorithm for sampling from target distributions which are not easy to evaluate point-wise. However, pmMH requires good proposal distributions to sample efficiently from the target,…

Over decades, Markov chain Monte Carlo (MCMC) methods have been widely studied, with a typical application being the quantification of posterior uncertainties in Bayesian system identification of structural dynamic models. To address the…

The global demand for sustainable protein sources has accelerated the need for intelligent tools that can rapidly process and synthesise domain-specific scientific knowledge. In this study, we present a proof-of-concept multi-agent…

When conducting Bayesian inference, delayed acceptance (DA) Metropolis-Hastings (MH) algorithms and DA pseudo-marginal MH algorithms can be applied when it is computationally expensive to calculate the true posterior or an unbiased estimate…

Protein structure prediction can be shown to be an NP-hard problem; the number of conformations grows exponentially with the number of residues. The native conformations of proteins occupy a very small subset of these, hence an exploratory,…

Training Artificial Neural Networks (ANNs) with Stochastic Gradient Descent (SGD) frequently encounters difficulties, including substantial computing expense and the risk of converging to local optima, attributable to its dependence on…

Proteins are the basic building blocks of life. They usually perform functions by folding to a particular structure. Understanding the folding process could help the researchers to understand the functions of proteins and could also help to…

Autonomous mobile robots (AMRs), used for search-and-rescue and remote exploration, require fast and robust planning and control schemes. Sampling-based approaches for Model Predictive Control, especially approaches based on the Model…

In this paper, multi-layer feed forward neural networks are used to predict the lower heating value of gas (LHV), lower heating value of gasification products including tars and entrained char (LHVp) and syngas yield during gasification of…

Attributed event sequences are commonly encountered in practice. A recent research line focuses on incorporating neural networks with the statistical model -- marked point processes, which is the conventional tool for dealing with…

The exponential growth of data-intensive machine learning workloads has exposed significant limitations in conventional GPU-accelerated systems, especially when processing datasets exceeding GPU DRAM capacity. We propose MQMS, an augmented…

Delayed-acceptance Markov chain Monte Carlo (DA-MCMC) samples from a probability distribution via a two-stages version of the Metropolis-Hastings algorithm, by combining the target distribution with a "surrogate" (i.e. an approximate and…

Machine learning force fields (MLFFs) are a promising approach to balance the accuracy of quantum mechanics with the efficiency of classical potentials, yet selecting an optimal model amid increasingly diverse architectures that delivers…

Markov State Models (MSMs) are a powerful framework to reproduce the long-time conformational dynamics of biomolecules using a set of short Molecular Dynamics (MD) simulations. However, precise kinetics predictions of MSMs heavily rely on…

In this paper, we address the challenge of Markov Chain Monte Carlo (MCMC) algorithms within the approximate Bayesian Computation (ABC) framework, which often get trapped in local optima due to their inherent local exploration mechanism. We…

Long Short-term Memory Networks (LSTMs) are a vital Deep Learning technique suitable for performing on-device time series analysis on local sensor data streams of embedded devices. In this paper, we propose a new hardware accelerator design…

Modeling non-empirical and highly flexible interatomic potential energy surfaces (PES) using machine learning (ML) approaches is becoming popular in molecular and materials research. Training an ML-PES is typically performed in two stages:…

In this paper, we consider the implications of the fact that parallel raw-power can be exploited by a generic Metropolis--Hastings algorithm if the proposed values are independent. In particular, we present improvements to the independent…

Various studies have shown that immune system inspired hypermutation operators can allow artificial immune systems (AIS) to be very efficient at escaping local optima of multimodal optimisation problems. However, this efficiency comes at…