Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

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The electronic density of states (DOS) provides information regarding the distribution of electronic energy levels in a material, and can be used to approximate its optical and electronic properties and therefore guide computational materials design. Given ...

Artificial Intelligence has revolutionized numerous fields, driving advancements in healthcare, finance, and autonomous systems. At the core of this revolution lies Deep Learning---algorithms that learn representations from data through computational layer ...

Deep reinforcement learning (DRL) is a powerful method for local motion planning in automated driving. However, training of DRL agents is difficult and subject to instability. We propose Regularized Adversarial Fine-Tuning (RAFT), an adversarial DRL traini ...

Conditional cumulative distribution functions (CDFs), conditional probability density functions (PDFs), and derivatives thereof, are important parameters of interest in statistics, econometrics, and other data science disciplines. The package lpcde impleme ...

Water oxidation or oxygen evolution reaction (OER) in electrochemical cells is considered to be a major bottleneck in the way of hydrogen production by electro-synthesis, mainly due to a sluggish kinetics that characterizes the OER steps. Layered transitio ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

Herein, machine learning (ML) models using multiple linear regression (MLR), support vector regression (SVR), random forest (RF) and artificial neural network (ANN) are developed and compared to predict the output features viz. specific capacitance (Csp), ...

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

In the rapidly evolving landscape of machine learning research, neural networks stand out with their ever-expanding number of parameters and reliance on increasingly large datasets. The financial cost and computational resources required for the training p ...

In ferroelectric switching, an applied electric field switches the system between two polar symmetry-equivalent states. In this work, we use first-principles calculations to explore the polar states of hydrogen-doped samarium nickelate (SNO) at a concentra ...

Automatic speech recognition (ASR) and spoken language understanding (SLU) is the core component of current voice-powered AI assistants such as Siri and Alexa. It involves speech transcription with ASR and its comprehension with natural language understand ...

We consider the problem of defining and fitting models of autoregressive time series of probability distributions on a compact interval of Double-struck capital R. An order-1 autoregressive model in this context is to be understood as a Markov chain, where ...

Diode effects are of great interest for both fundamental physics and modern technologies. Electrical diode effects (nonreciprocal transport) have been observed in Weyl systems. Optical diode effects arising from the Weyl fermions have been theoretically co ...

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Real-world samples of graphene often exhibit various types of out-of-plane disorder-ripples, wrinkles and folds-introduced at the stage of growth and transfer processes. These complex out-of-plane defects resulting from the interplay between self-adhesion ...

Using ultrafast broad-band transient absorption (TA) spectroscopy of photoexcited MAPbBr3 thin films with probe continua in the visible and the mid- to deep-ultraviolet (UV) ranges, we capture the ultrafast renormalization at the fundamental gap at the R s ...

Background :Sensory reafferents are crucial to correct our posture and movements, both reflexively and in a cognitively driven manner. They are also integral to developing and maintaining a sense of agency for our actions. In cases of compromised reafferen ...

We describe a novel method to compute the components of dynamo tensors from direct magnetohydrodynamic (MHD) simulations. Our method relies upon an extension and generalization of the standard H & ouml;gbom CLEAN algorithm widely used in radio astronomy to ...

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

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Adaptive energy reference for machine-learning models of the electronic density of states

How data structures affect generalization in Kernel Methods and Deep Learning

RAFT: Regularized Adversarial Fine-Tuning to Enhance Deep Reinforcement Learning for Self-Parking

lpcde: Estimation and Inference for Local Polynomial Conditional Density Estimators

DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe2 surface

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Efficient and insightful descriptors for representing molecular and material space

Random matrix methods for high-dimensional machine learning models

'Fraternal-twin' ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles

Low-Resource Speech Recognition and Understanding for Challenging Applications

On distributional autoregression and iterated transportation

Nonlinear optical diode effect in a magnetic Weyl semimetal

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Automated all-functionals infrared and Raman spectra

Electronic transport in graphene with out-of-plane disorder

Band Gap Renormalization at Different Symmetry Points in Perovskites

Augmenting locomotor perception by remapping tactile foot sensation to the back

Iterative removal of sources to model the turbulent electromotive force