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Cryo-EM data processing typically focuses on the structure of the main conformational state under investigation and discards images that belong to other states. This approach can reach atomic resolution, but ignores vast amounts of valuable…
Microcanonical thermostatistics analysis has become an important tool to reveal essential aspects of phase transitions in complex systems. An efficient way to estimate the microcanonical inverse temperature $\beta(E)$ and the microcanonical…
The measurement of the isotopic composition of cosmic rays (CRs) provides essential insights the understanding of the origin and propagation of these particles, namely the CR source spectra, the propagation processes and the galactic halo…
Many state-of-the-art automated machine learning (AutoML) systems use greedy ensemble selection (GES) by Caruana et al. (2004) to ensemble models found during model selection post hoc. Thereby, boosting predictive performance and likely…
Cryo-electron microscopy (cryo-EM) has emerged as a powerful technique for resolving the three-dimensional structures of macromolecules. A key challenge in cryo-EM is characterizing continuous heterogeneity, where molecules adopt a…
Deep diffusion models have revolutionized image generation by producing high-quality outputs. However, achieving specific objectives with these models often requires costly adaptations such as fine-tuning, which can be resource-intensive…
This paper presents a novel mechanism to adapt surrogate-assisted population-based algorithms. This mechanism is applied to ACM-ES, a recently proposed surrogate-assisted variant of CMA-ES. The resulting algorithm, saACM-ES, adjusts online…
Transferable excited-state dynamics offer a route to efficient screening of photophysical behavior across molecular systems, but conventional nonadiabatic simulations remain prohibitively expensive. Here we introduce X-MACE, a transferable…
This report considers how to inject external candidate solutions into the CMA-ES algorithm. The injected solutions might stem from a gradient or a Newton step, a surrogate model optimizer or any other oracle or search mechanism. They can…
We consider the application of Kramers theory to the microscopic calculation of rates of conformational transitions of macromolecules. The main difficulty in such an approach is to locate the transition state in a huge configuration space.…
We initiate an approach to constraining conformal field theory (CFT) data at finite temperature using methods inspired by the conformal bootstrap for vacuum correlation functions. We focus on thermal one- and two-point functions of local…
The augmented, iterated Kalman smoother is applied to system identification for inverse problems in evolutionary differential equations. In the augmented smoother, the unknown, time-dependent coefficients are included in the state vector,…
The general Ericksen-Leslie system for the flow of nematic liquid crystals is reconsidered in the non-isothermal case aiming for thermodynamically consistent models. The non-isothermal model is then investigated analytically. A fairly…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
Robust generalization under climate change remains a major challenge for machine learning applications in climate science. Most existing approaches struggle to extrapolate beyond the climate they were trained on, leading to a strong…
In large photosynthetic chromophore-protein complexes not all chromophores are coupled strongly, and thus the situation is well described by formation of delocalized states in certain domains of strongly coupled chromophores. In order to…
Thermo-osmotic flows, generated by applying a thermal gradient along a liquid-solid interface, could be harnessed to convert waste heat into electricity. While this phenomenon has been known for almost a century, there is a crucial need to…
Recently, optimization has become an emerging tool for neuroscientists to study neural code. In the visual system, neurons respond to images with graded and noisy responses. Image patterns eliciting highest responses are diagnostic of the…
The data-driven characterization of the ``complexity'' present in dynamical systems remains an open problem with broad applications across the physical sciences. We investigate the ``structural complexity'' of the 2D ferromagnetic Ising…
Flow cytometry is often used to characterize the malignant cells in leukemia and lymphoma patients, traced to the level of the individual cell. Typically, flow cytometric data analysis is performed through a series of 2-dimensional…