Generalized convex hull construction for materials discovery

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The corrosion mechanisms of a Roman iron bezel ring were investigated by in-depth characterization of its uncommon corrosion pattern and thermodynamic modelling. A silver foil and altered glass remnants were identified, covered with thick strata of magneti ...

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

Genome duplication, transcription, and translation are among many crucial cellular processes that need to be performed with high fidelity. However, those extremely low error rates cannot be explained with simple equilibrium thermodynamic considerations. Th ...

Non-convex constrained optimization problems have become a powerful framework for modeling a wide range of machine learning problems, with applications in k-means clustering, large- scale semidefinite programs (SDPs), and various other tasks. As the perfor ...

Mainstream approaches to design spatial architectural forms that are structurally relevant consist either in adapting well-known and catalogued conventional types or in searching for close-to-optimum solutions of well-defined problems. Few means exist to e ...

This thesis investigates the effects of aluminates, sulfates, and heterogeneous substrates on the nucleation and growth of synthetic calcium-silicate-hydrates (C-S-H) produced by dropwise precipitation. The use of synthetic C-S-H, separate from other cemen ...

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

Nanofabrication is key to many technological advances, especially the challenge of merging nanophotonics with electronics. Here, we investigate the fabrication process of plasmonic interdigitated gold electrodes having a very high aspect ratio (i.e. long a ...

The growth modulation of metal nanocrystals (NCs) by Ostwald ripening (OR) involves control of the relocation of matter by diffusional mass transfer from the dissolution of small nanocrystals (SNCs) towards large nanocrystals whose surface energy is lower. ...

The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

We consider 2d QFTs as relevant deformations of CFTs in the thermodynamic limit. Using causality and KPZ universality, we place a lower bound on the timescale characterizing the onset of hydrodynamics. The bound is determined parametrically in terms of the ...

Understanding how proteins fold into their native structure is a fundamental problem in biophysics, crucial for protein design. It has been hypothesized that the formation of a molten globule intermediate precedes folding to the native conformation of glob ...

This thesis presents the first cavity quantum electrodynamics experiments performed with a degenerate gas of

^6

Li with strong atom-atom interactions. The first part of this manuscript describes the design and the building of the apparatus that has been e ...

This work develops new algorithms with rigorous efficiency guarantees for infinite horizon imitation learning (IL) with linear function approximation without restrictive coherence assumptions. We begin with the minimax formulation of the problem and then o ...

We consider distributed optimization over several devices, each sending incremental model updates to a central server. This setting is considered, for instance, in federated learning. Various schemes have been designed to compress the model updates in orde ...

In this paper, we analyze the recently proposed stochastic primal-dual hybrid gradient (SPDHG) algorithm and provide new theoretical results. In particular, we prove almost sure convergence of the iterates to a solution with convexity and linear convergenc ...

Since the birth of Information Theory, researchers have defined and exploited various information measures, as well as endowed them with operational meanings. Some were born as a "solution to a problem", like Shannon's Entropy and Mutual Information. Other ...

Eukaryotic organisms play an important role in industrial biotechnology, from the production of fuels and commodity chemicals to therapeutic proteins. To optimize these industrial systems, a mathematical approach can be used to integrate the description of ...

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

This study investigates the technical and economic feasibility of replacing throttling valves with smale-scale, oil-free turbomachinery in industrial steam networks. This is done from the perspective of the turbomachine, which has to be integrated into a n ...

Generalized convex hull construction for materials discovery

Chattez avec Graph Search

Unique corrosion behavior of an archaeological Roman iron ring: Microchemical characterization and thermodynamic considerations

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Individual and combined benefits of different nonequilibrium proofreading mechanisms

Augmented Lagrangian Methods for Provable and Scalable Machine Learning

Structural topology exploration through policy-based generation of equilibrium representations

Precipitation, Characterization, Kinetic, and Thermodynamic Modelling of Synthetic C-S-H Systems (C-S-H, CASH, CSH+$)

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Controlling surface effects in extremely high aspect ratio gold plasmonic electrodes

Site-selective overgrowth of Ag nanocrystals by Polyvinylpyrrolidone-mediated atom deposition by Ostwald ripening

Temperature Dependent Properties of the Aqueous Electron

Thermalization and hydrodynamics of two-dimensional quantum field theories

Molten globule-like transition state of protein barnase measured with calorimetric force spectroscopy

Cavity Quantum Electrodynamics with strongly correlated fermions

Proximal Point Imitation Learning

Stochastic distributed learning with gradient quantization and double-variance reduction

On The Convergence Of Stochastic Primal-Dual Hybrid Gradient

A Functional Perspective on Information Measures

A genome-scale metabolic model of Saccharomyces cerevisiae that integrates expression constraints and reaction thermodynamics

Uncertainty estimation for molecular dynamics and sampling

On the Application of Small-Scale Turbines in Industrial Steam Networks