10 papers · ranked by Valyu relevance
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Electrochemical impedance spectroscopy (EIS) coupled with distribution of relaxation times (DRT) analysis is a robust framework for characterizing electrochemical systems. However, DRT deconvolution is often plagued by spurious peaks, hindering accurate process identification and quantitative parameter estimation. To…
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Inverse molecular design aims to generate novel chemical structures that satisfy multiple property constraints, yet reinforcement-learning (RL) fine-tuning can be sensitive to how objectives are converted into a scalar reward. Here, we systematically analyze how scalarization choices and stabilization mechanisms shape…
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Gibbs’ paradox—the apparent discontinuity in mixing entropy for gases of varying similarity and the seeming reversibility of mixing-separation cycles—has resisted fully satisfactory resolution for 150 years. We present a solution based on categorical state theory, which posits that physical con f igurations are…
Stephanie Wankowicz, James Fraser
During protein folding, proteins transition from a disordered polymer into a globular structure, markedly decreasing their conformational degrees of freedom and consequently leading to a substantial reduction in entropy. Nonetheless, folded proteins still retain significant entropy as they fluctuate between the…
Stephanie Wankowicz, James Fraser
During protein folding, proteins transition from a disordered polymer into a globular structure, markedly decreasing their conformational degrees of freedom and consequently leading to a substantial reduction in entropy. Nonetheless, folded proteins still retain significant entropy as they fluctuate between the…
Mohsen Farshad
Providing a simple description of entropy as the foundation of thermodynamics is necessary for researchers in explaining physical phenomena in the universe. Here we dive deep into the meaning of entropy starting from the basics and ending with the Newton's second law of motion which may be rooted in a hidden dimension…
Adeleke Maradesa, Baptiste Py, Ting Hei Wan, Mohammed B. Effat + 1 more
Electrochemical impedance spectroscopy (EIS) is a characterization technique used widely in electrochemistry. Obtaining EIS data is simple when modern electrochemical workstations are used; however, analyzing EIS spectra is still a considerable quandary. The distribution of relaxation times (DRT) has emerged as a…
Mohsen Farshad
The energy and entropy, expressed in free energy, determine the behavior of a system. Therefore, infinite knowledge of these two quantities leads to precise prediction of the system's trajectories. Here, we study how the energy and entropy affect the distribution of a two-component system in a box. First, using a…
Sanjar Adilov
Machine learning models for molecular-property prediction typically work with molecular representations in the form of fingerprints, descriptors, or graphs. In case of fingerprints and descriptors, molecular representations usually comprise thousands of features, which causes the curse of dimensionality for many…
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Phase equilibrium calculations are crucial in chemical engineering design and optimization processes. The PC-SAFT equation of state (EoS) can precisely calculate phase equilibrium, but is relatively complex and computationally intensive. Surrogate models are mathematically simple models that map or regress the…