作者：Mahmoudi, Soheil; Gruene, Tim; Schroeder, Christian; Ferjaoui, Khalil D.; Frojdh, Erik; Mozzanica, Aldo; Takaba, Kiyofumi; Volkov, Anatoliy; Maisriml, Julian; Paunovic, Vladimir; van Bokhoven, Jeroen A.; Keppler, Bernhard K.
作者单位：University of Vienna; University of Vienna; University of Vienna; Swiss Federal Institutes of Technology Domain; Paul Scherrer Institute; Middle Tennessee State University; University of Vienna; Swiss Federal Institutes of Technology Domain; ETH Zurich; Swiss Federal Institutes of Technology Domain; Paul Scherrer Institute
摘要：Atomic partial charges, integral to understanding molecular structure, interactions and reactivity, remain an ambiguous concept lacking a precise quantum-mechanical definition1,2. The accurate determination of atomic particle charges has far-reaching implications in fields such as chemical synthesis, applied materials science and theoretical chemistry, to name a few3. They play essential parts in molecular dynamics simulations, which can act as a computational microscope for chemical processes...
作者：Costello, Anthony
作者单位：University of London; University College London
作者：Li, Ji-An; Benna, Marcus K.; Mattar, Marcelo G.
作者单位：University of California System; University of California San Diego; New York University; New York University
摘要：Understanding how animals and humans learn from experience to make adaptive decisions is a fundamental goal of neuroscience and psychology. Normative modelling frameworks such as Bayesian inference1 and reinforcement learning2 provide valuable insights into the principles governing adaptive behaviour. However, the simplicity of these frameworks often limits their ability to capture realistic biological behaviour, leading to cycles of handcrafted adjustments that are prone to researcher subject...
作者：Deshpande, Ishan; Dixit, Vishva M.
作者单位：Roche Holding; Genentech; Roche Holding USA
