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The intersection of physics and machine learning has given rise to the physics-enhanced machine learning (PEML) paradigm, aiming to improve the capabilities and reduce the individual shortcomings of data- or physics-only methods. In this…
X-ray speckles have been used for a wide variety of experiments, ranging from imaging (and tomography), wavefront sensing, spatial coherence measurements all the way to x-ray photon correlation spectroscopy (XPCS) and ptychography. In the…
Understanding how the effectiveness of natural photosynthetic energy harvesting systems arises from the interplay between quantum coherence and environmental noise represents a significant challenge for quantum theory. Recently it has begun…
Spectroscopic methods allow to measure energy differences with unrivaled precision. In the case of gravity resonance spectroscopy, energy differences of different gravitational states are measured without recourse to the electromagnetic…
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from…
In this talk I would like to illustrate with examples taken from Quantum Field Theory and Biophysics how an intelligent exploitation of the unprecedented power of today's computers could led not only to the solution of pivotal problems in…
Complex systems are composed of many particles or agents that move and interact with one another. The underlying mathematical framework to model many of these systems must incorporate the spatial transport of particles and their…
We describe an approximate statistical model for the sample variance distribution of the non-linear matter power spectrum that can be calibrated from limited numbers of simulations. Our model retains the common assumption of a multivariate…
In order to treat low-energy heavy-ion reactions, we make an extension of quantum molecular dynamics method. A phenomenological Pauli potential is introduced into effective interactions to approximate the nature of the Fermion many-body…
Atomic force microscopy (AFM) enables high-resolution imaging and quantitative force measurement, which is critical for understanding nanoscale mechanical, chemical, and biological interactions. In dynamic AFM modes, however, interaction…
Automatic detection and tracking of cells in microscopy images are major applications of computer vision technologies in both biomedical research and clinical practice. Though machine learning methods are increasingly common in these…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
For problems in astrophysics, planetary science and beyond, numerical simulations are often limited to simulating fewer particles than in the real system. To model collisions, the simulated particles (aka superparticles) need to be inflated…
The real and imaginary parts of the susceptibility are fundamentally associated with the molecular dispersion and absorption, respectively. Measurement of the molecular dispersion has given insight into underlying molecular dynamics such as…
The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…
Computational modeling of faulting processes is an essential tool for understanding earthquake mechanics but remains challenging due to the structural and material complexities of fault zones. The phase-field method has recently enabled…
Computer simulations that demonstrate the valueof novel approaches are crucial to developing more flexibleand robust power systems operations with high penetrations ofrenewable energy at multiple geographic and temporal scales.However,…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
Over the past decade, experimental microscopy and spectroscopy have made significant progress in the study of the morphological, optical, electronic and transport properties of materials. These developments include higher spatial…
A vectorial analysis of magnetic resonance spectrometers, based on traveling wave resonators and including the reference arm and the automatic control of frequency, has been developed. The proposed model, valid also for stationary wave…