New computing technologies inspired by the brain promise fundamentally different ways to process information with extreme energy efficiency and the ability to handle the avalanche of unstructured and noisy data that we are generating at an ever-incre...
Exploring excitation energy transfer (EET) in light-harvesting complexes (LHCs) is essential for understanding the natural processes and design of highly-efficient photovoltaic devices. LHCs are open systems, where quantum effects may play a crucial ...
Journal of chemical theory and computation
Mar 2, 2022
Machine learning (ML) has recently gained attention as a means to develop more accurate exchange-correlation (XC) functionals for density functional theory, but functionals developed thus far need to be improved on several metrics, including accuracy...
Annals of the New York Academy of Sciences
Mar 1, 2022
Disruptive innovation is a cornerstone of various disciplines, particularly in the business world, where paradigm-altering approaches are often lauded. As a construct, disruptive psychiatry can be considered to embody such an approach by the pursuit ...
Journal of chemical information and modeling
Feb 4, 2022
Fast and accurate assessment of small-molecule dihedral energetics is crucial for molecular design and optimization in medicinal chemistry. Yet, accurate prediction of torsion energy profiles remains challenging as the current molecular mechanics (MM...
In quantum computing, the variational quantum algorithms (VQAs) are well suited for finding optimal combinations of things in specific applications ranging from chemistry all the way to finance. The training of VQAs with gradient descent optimization...
Journal of biomolecular structure & dynamics
Jan 10, 2022
Network data is composed of nodes and edges. Successful application of machine learning/deep learning algorithms on network data to make node classification and link prediction have been shown in the area of social networks through which highly custo...
Computational intelligence and neuroscience
Jan 7, 2022
Fog computing (FC) based sensor networks have emerged as a propitious archetype for next-generation wireless communication technology with caching, communication, and storage capacity services in the edge. Mobile edge computing (MEC) is a new era of ...
The structural dynamics of a molecule are determined by the underlying potential energy landscape. Conical intersections are funnels connecting otherwise separate potential energy surfaces. Posited almost a century ago, conical intersections remain t...
The journal of physical chemistry letters
Oct 27, 2021
The utilization of artificial neural networks (ANNs) provides strategies for accelerating molecular simulations. Herein, ANNs are implemented as propagators of the time-dependent Schrödinger equation to simulate the quantum dynamics of systems with t...
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