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Representations and descriptors unifying the study of molecular and bulk systems

Related publications (32)

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

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Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...
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Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...
EPFL2024

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

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Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...
EPFL2024

SIMPLE HIERARCHICAL PLANNING WITH DIFFUSION

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Diffusion-based generative methods have proven effective in modeling trajectories with offline datasets. However, they often face computational challenges and can falter in generalization, especially in capturing temporal abstractions for long- horizon tas ...
2024

Topological photonic transport in disordered scattering networks

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This Ph.D. thesis unveils the unique topological phenomena occurring in such networks, focusing on the intricate interplay between their Floquet topology, the presence of disorder, and their unitary scattering at microscopic and macroscopic scales. Using t ...
EPFL2024

'Fraternal-twin' ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles

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In ferroelectric switching, an applied electric field switches the system between two polar symmetry-equivalent states. In this work, we use first-principles calculations to explore the polar states of hydrogen-doped samarium nickelate (SNO) at a concentra ...
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Efficient Continual Finite-Sum Minimization

Volkan Cevher, Efstratios Panteleimon Skoulakis, Leello Tadesse Dadi

Given a sequence of functions f1,,fnf_1,\ldots,f_n with fi:DRf_i:\mathcal{D}\mapsto \mathbb{R}, finite-sum minimization seeks a point xD{x}^\star \in \mathcal{D} minimizing j=1nfj(x)/n\sum_{j=1}^nf_j(x)/n. In this work, we propose a key twist into the finite-sum minimizat ...
2024

Micropreparative Gel Electrophoresis for Purification of Nanoscale Bioconjugates

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Conventional techniques for purifying macromolecular conjugates often require complex and costly installments that are inaccessible to most laboratories. In this work, we develop a one-step micropreparative method based on a trilayered polyacrylamide gel e ...
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Cyclic Peptides for Drug Development

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Cyclic peptides combine a number of favorable properties that make them attractive for drug development. Today, more than 40 therapeutics based on cyclic peptides are in use, and new, powerful technologies for their development suggest that this number cou ...
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A Reduced Order Model for Domain Decompositions with Non-conforming Interfaces

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In this paper, we propose a reduced-order modeling strategy for two-way Dirichlet-Neumann parametric coupled problems solved with domain-decomposition (DD) sub-structuring methods. We split the original coupled differential problem into two sub-problems wi ...
New York2024

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