相关论文: A study of simulating Raman spectra for alkanes wi…

The Boltzmann Machine (BM) is a neural network composed of stochastically firing neurons that can learn complex probability distributions by adapting the synaptic interactions between the neurons. BMs represent a very generic class of…

Machine Learning (ML) has transformed many scientific fields, yet key applications still lack standardized benchmarks. Raman spectroscopy, a widely used technique for non-invasive molecular analysis, is one such field where progress is…

Hyperspectral imagery collected from airborne or satellite sources inevitably suffers from spectral variability, making it difficult for spectral unmixing to accurately estimate abundance maps. The classical unmixing model, the linear…

Quantum scattering calculations for all but low-dimensional systems at low energies must rely on approximations. All approximations introduce errors. The impact of these errors is often difficult to assess because they depend on the…

Quantifying and propagating modeling uncertainties is crucial for reliability analysis, robust optimization, and other model-based algorithmic processes in engineering design and control. Now, physics-informed machine learning (PIML)…

Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…

Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning…

The detection of Cosmic Microwave Background primordial $B$-mode polarization would constitute a ``smoking gun" signal of primordial gravitational waves. However, this measurement requires accurate removal of polarized Galactic foregrounds…

We propose a scheme to calibrate the internal parameters of a quantum annealer to obtain well-approximated samples for training a restricted Boltzmann machine (RBM). Empirically, samples from quantum annealers obey the Boltzmann…

While RFML is expected to be a key enabler of future wireless standards, a significant challenge to the widespread adoption of RFML techniques is the lack of explainability in deep learning models. This work investigates the use of CB…

Altering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive. This originates mostly from the fact that accurately…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

An artificial neural network (ANN) with the restricted Boltzmann machine (RBM) architecture was recently proposed as a versatile variational quantum many-body wave function. In this work we provide physical insights into the performance of…

Methodologies for training machine learning potentials (MLPs) to quantum-mechanical simulation data have recently seen tremendous progress. Experimental data has a very different character than simulated data, and most MLP training…

Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…

Recent advancements in machine learning potentials (MLPs) have significantly impacted the fields of chemistry, physics, and biology by enabling large-scale first-principles simulations. Among different machine learning approaches,…

Anomalies in the large-scale CMB temperature sky measured by WMAP have been suggested as possible evidence for a violation of statistical isotropy on large scales. In any physical model for broken isotropy, there are testable consequences…

This article investigates beam alignment for multi-user millimeter wave (mmWave) massive multi-input multi-output system. Unlike the existing works using machine learning (ML), an alignment method with partial beams using ML (AMPBML) is…

One of the key requirements for incorporating machine learning into the drug discovery process is complete reproducibility and traceability of the model building and evaluation process. With this in mind, we have developed an end-to-end…

The Restricted Boltzmann Machine (RBM), an important tool used in machine learning in particular for unsupervized learning tasks, is investigated from the perspective of its spectral properties. Starting from empirical observations, we…