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Machine learning (ML) is increasingly becoming a helpful tool in the search for novel functional compounds. Here we use classification via random forests to predict the stability of half-Heusler (HH) compounds, using only experimentally…
Coronary heart disease (CHD) is a severe cardiac disease, and hence, its early diagnosis is essential as it improves treatment results and saves money on medical care. The prevailing development of quantum computing and machine learning…
Recent developments in specialized computer hardware have greatly accelerated atomic level Molecular Dynamics (MD) simulations. A single GPU-attached cluster is capable of producing microsecond-length trajectories in reasonable amounts of…
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…
This paper considers Bayesian parameter estimation of dynamic systems using a Markov Chain Monte Carlo (MCMC) approach. The Metroplis-Hastings (MH) algorithm is employed, and the main contribution of the paper is to examine and illustrate…
A many-to-one mapping geometric constellation shaping scheme is proposed with a fixed modulation format, fixed FEC engine and rate adaptation with an arbitrarily small step. An autoencoder is used to optimize the labelings and constellation…
The objective of this paper is to provide a baseline for performing multi-modal data classification on a novel open multimodal dataset of hepatocellular carcinoma (HCC), which includes both image data (contrast-enhanced CT and MRI images)…
Concentrated solutions of monoclonal antibodies have attracted considerable attention due to their importance in pharmaceutical formulations, yet their tendency to aggregate and the resulting high solution viscosity has posed considerable…
The Hamiltonian Monte Carlo (HMC) sampling algorithm exploits Hamiltonian dynamics to construct efficient Markov Chain Monte Carlo (MCMC), which has become increasingly popular in machine learning and statistics. Since HMC uses the gradient…
The rapid discovery of new chemical compounds is essential for advancing global health and developing treatments. While generative models show promise in creating novel molecules, challenges remain in ensuring the real-world applicability…
We demonstrate the use of a variational method to determine a quantitative lower bound on the rate of convergence of Markov Chain Monte Carlo (MCMC) algorithms as a function of the target density and proposal density. The bound relies on…
We present a scalable Bayesian framework for the analysis of confocal fluorescence spectroscopy data, addressing key limitations in traditional fluorescence correlation spectroscopy methods. Our framework captures molecular motion,…
This paper presents a novel methodology for modeling memristive biosensing within COMSOL Multiphysics, focusing on critical performance metrics such as antigen-antibody binding concentration and output resistive states. By studying the…
Motivated by high-throughput single-cell cytometry data with applications to vaccine development and immunological research, we consider statistical clustering in large-scale data that contain multiple rare clusters. We propose a new…
Adaptive experimental designs have gained popularity in clinical trials and online experiments. Unlike traditional, fixed experimental designs, adaptive designs can dynamically adjust treatment randomization probabilities and other design…
Machine learning techniques have been extensively studied for mask optimization problems, aiming at better mask printability, shorter turnaround time, better mask manufacturability, and so on. However, most of these researches are focusing…
We propose an unsupervised method using self-clustering convolutional adversarial autoencoders to classify prostate tissue as tumor or non-tumor without any labeled training data. The clustering method is integrated into the training of the…
Hybrid quantum/molecular mechanics (QM/MM) models play a pivotal role in molecular simulations. These models provide a balance between accuracy, surpassing pure MM models, and computational efficiency, offering advantages over pure QM…
First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…
The folding mechanism of the Villin headpiece (HP36) is studied by means of a novel approach which entails an initial coarse-grained Monte Carlo (MC) scheme followed by all-atom molecular dynamics (MD) simulations in explicit solvent. The…