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A central goal of protein-folding theory is to predict the stochastic dynamics of transition paths --- the rare trajectories that transit between the folded and unfolded ensembles --- using only thermodynamic information, such as a…
Machine learning has emerged as a powerful tool in materials discovery, enabling the rapid design of novel materials with tailored properties for countless applications, including in the context of energy and sustainability. To ensure the…
Understanding complex biological macromolecules, especially proteins, is vital for grasping their diverse chemical functions with direct impact in biology and pharmacology. While techniques like X-ray crystallography and cryo-electron…
The scattering transform is a multilayered, wavelet-based transform initially introduced as a model of convolutional neural networks (CNNs) that has played a foundational role in our understanding of these networks' stability and invariance…
Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking…
Tandem mass spectrometry (MS/MS) is a high-throughput technology used toidentify the proteins in a complex biological sample, such as a drop of blood. A collection of spectra is generated at the output of the process, each spectrum of which…
We present an in-depth study of the universal correlations of scattering-matrix entries required in the framework of non-stationary many-body scattering where the incoming states are localized wavepackets. Contrary to the stationary case…
Deep generative models are increasingly used to gain insights in the geospatial data domain, e.g., for climate data. However, most existing approaches work with temporal snapshots or assume 1D time-series; few are able to capture…
We propose a method for realizing true, real-space imaging of charge dynamics in a periodic system, with angstrom spatial resolution and attosecond time resolution. In this method, inelastic x-ray scattering (IXS) is carried out with a…
We use a coarse-grained molecular model to study the self-assembly process of complexes of cationic and neutral lipids with DNA molecules ("lipoplexes") - a promising nonviral carrier of DNA for gene therapy. We identify the resulting…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
X-ray crystallography is the predominant method for obtaining atomic-scale information about biological macromolecules. Despite the success of the technique, obtaining well diffracting crystals still critically limits going from protein to…
Simulating real-time evolution in theories of fundamental interactions represents one of the central challenges in contemporary theoretical physics. Cold-atom platforms stand as promising candidates to realize quantum simulations of…
We apply a phase space expansion scheme to incorporate the N-body scattering processes in the S-matrix formulation of statistical mechanics. A generalized phase shift function suitable for studying the thermal contribution of $N \rightarrow…
Predicting protein structure from amino acid sequence is one of the most important unsolved problems of molecular biology and biophysics.Not only would a successful prediction algorithm be a tremendous advance in the understanding of the…
We present a combined mean-field and simulation approach to different models describing the dynamics of classes formed by elements that can appear, disappear or copy themselves. These models, related to a paradigm duplication-innovation…
X-ray phase-contrast imaging enhances soft tissue visualization by leveraging the phase shift of X-rays passing through materials. It permits to minimize radiation exposure due to high contrast, as well as high resolution imaging limited by…
Inspired by the natural piezoelectric effect, we introduce hybrid-wave electromechanical meta-atoms and meta-molecules that consist of coupled electrical and mechanical oscillators with similar resonance frequencies. We propose an…
The Landau-Ginzburg-Wilson paradigm is applied to model the low-temperature crystallographic C$\alpha$ backbone structure of sperm whale myoglobin. The Glauber protocol is employed to simulate its response to an increase in ambient…
Variation of the phase of the beam transmitted through a crystalline material as a function of the rocking angle is a well known dynamical effect in x-ray scattering. Unfortunately, it is not so easy to measure directly these phase…