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Search · four archives
5 papers · ranked by Valyu relevance
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Knowledge of the reaction rate constants can be vital in understanding electrochemical reaction mechanisms and their rate-determining processes. Although first-principles methods, such as density functional theory (DFT), provide valuable insight into reaction free energies and rate constants, they commonly use…
Van N. T. La, Stanley Nicholson, Amna Haneef, Lulu Kang + 1 more
Some data are just underappreciated. Maybe they look different or come from a different background than most other data. Maybe they don't fit neatly into common notions of what data on a ``curve'' should look like. Whatever the case, they are pigeonholed into a restricted role that limits their contributions. But if…
Nathan Mancheun Lui, Max D Li, Matthew Ford
Deep generative models for molecular graphs offer a new avenue for property optimization in drug discovery. Optimizing differentiable models that generate molecular graphs is certainly faster, cheaper, and much more accessible than traditional methods of chemical synthesis. Recent advances in generative modeling have…
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…
Jürgen Köfinger, Gerhard Hummer
The proper balancing of information from experiment and theory is a long-standing problem in the analysis of noisy and incomplete data. Viewed as a Pareto optimization problem, improved agreement with the experimental data comes at the expense of growing inconsistencies with the theoretical reference model. Here, we…