Mapping the flammability space of sustainable refrigerant mixtures through an artificial neural network based on molecular descriptors
As the EU's mandates to phase out high-GWP refrigerants come into effect, the refrigeration
industry is facing a new, unexpected reality: the introduction of more flammable yet …
industry is facing a new, unexpected reality: the introduction of more flammable yet …
Machine Learning-Guided Adaptive Parametrization for Coupling Terms in a Mixed United-Atom/Coarse-Grained Model for Diphenylalanine Self-Assembly in …
Precise regulation of the peptide self-assembly into ordered nanostructures with intriguing
properties has attracted intense attention. However, predicting peptide assembly at atomic …
properties has attracted intense attention. However, predicting peptide assembly at atomic …
Towards Efficient Quantum Computation of Molecular Ground State Energies using Bayesian Optimization with Priors over Surface Topology
Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing
molecular ground states and energies on modern quantum computers. These approaches …
molecular ground states and energies on modern quantum computers. These approaches …
[PDF][PDF] Artificial Intelligence and Machine Learning for Sustainable Molecular-to-Systems Engineering
AW Dowling - Syst. Control Trans, 2024 - psecommunity.org
Sustainability encompasses many wicked problems involving complex interdependencies
across social, natural, and engineered systems. We argue holistic multiscale modeling and …
across social, natural, and engineered systems. We argue holistic multiscale modeling and …
[图书][B] An Integrated Molecular and Process Design and Optimization Framework for Ionic Liquid Enabled Separation of Azeotropic Hydrofluorocarbon Refrigerants
BJ Befort - 2023 - search.proquest.com
The phaseout of high global warming potential refrigerants has environmental, economic,
and engineering implications. These refrigerants are often azeotropic mixtures of high value …
and engineering implications. These refrigerants are often azeotropic mixtures of high value …
End-to-End Differentiable Force Field Generator with Crystal Structure Differentiation and Matching
H Nakano, S Hattori, H Kobayashi, T Araki, M Ukita… - 2023 - chemrxiv.org
In this paper, we present a new force field (FF) parameterization method with direct matching
of crystal structures and atomic charges optimization in end-to-end differentiable manner …
of crystal structures and atomic charges optimization in end-to-end differentiable manner …
Design of Sustainable Refrigerants by multi-scale Modeling
AI Garriga - tdx.cat
As Europe enforces mandates to substantially phase down the emission of high global
warming potential refrigerants, a pressing challenge emerges in the refrigeration and air …
warming potential refrigerants, a pressing challenge emerges in the refrigeration and air …
[PDF][PDF] Foundations of Process/Product Analytics and Machine learning FOPAM 2023, University of California, Davis CA, July 30-Aug 3, 2023 BAYESIAN …
MN Carlozo, BJ Befort, EJ Maginn, AW Dowling - oxford-abstracts.s3.amazonaws.com
Results Our results, indicated in Table 1, show that emulatorbased (type 2) GPBO methods
can potentially converge 10x faster than standard (type 1) GPBO methods. Additionally, type …
can potentially converge 10x faster than standard (type 1) GPBO methods. Additionally, type …