Molecular dynamics is a workhorse of modern computational condensed matter physics. It is frequently used to simulate materials to observe how small scale interactions can give rise to complex ...
ProcessOptimizer is a Python package designed to provide easy access to advanced machine learning techniques, specifically Bayesian optimization using, e.g., Gaussian processes. Aimed at ...
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Drug-resistant pathogens are a wide-spread and deadly phenomenon that was responsible for nearly 5 million deaths worldwide in 2019. Our work highlights the development of a platform that leverages ...
Everyone knows AIs are dangerous. Everyone knows they can rattle off breakthroughs in wildlife tracking and protein folding before lunch, put half the workforce out of a job by supper, and fake enough ...
Metabolism relies on a small class of molecules (coenzymes) that serve as universal donors and acceptors of key chemical groups and electrons. Although metabolic networks crucially depend on ...
AutoDock Vina is arguably one of the fastest and most widely used open-source programs for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks support for modeling ...
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