Publications related to Predicting polymorphism in molecular crystals using orientational entropy

Related publications (29)

The hindbrain and cortico-reticular pathway in adolescent idiopathic scoliosis

AIM: To characterise the corticoreticular pathway (CRP) in a case -control cohort of adolescent idiopathic scoliosis (AIS) patients using high -resolution slice -accelerated readoutsegmented echo -planar diffusion tensor imaging (DTI) to enhance the discri ...

W B Saunders Co Ltd2024

Influence of Ventilation on Formation and Growth of 1-20 nm Particles via Ozone-Human Chemistry

Dusan Licina, Shen Yang, Marouane Merizak, Meixia Zhang

Ozone reaction with human surfaces is an important source of ultrafine particles indoors. However, 1-20 nm particles generated from ozone-human chemistry, which mark the first step of particle formation and growth, remain understudied. Ventilation and indo ...

Amer Chemical Soc2024

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

Live-cell imaging powered by computation

Suliana Manley

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

Nature Portfolio2024

Partial discharge localization in power transformer tanks using machine learning methods

Farhad Rachidi-Haeri, Marcos Rubinstein, Hamidreza Karami

This paper presents a comparison of machine learning (ML) methods used for three-dimensional localization of partial discharges (PD) in a power transformer tank. The study examines ML and deep learning (DL) methods, ranging from support vector machines (SV ...

Nature Publishing Group2024

Weak correlations between visual abilities in healthy older adults, despite long-term performance stability

Michael Herzog, Simona Adele Garobbio

Using batteries of visual tests, most studies have found that there are only weak correlations between the performance levels of the tests. Factor analysis has confirmed these results. This means that a participant excelling in one test may rank low in ano ...

2024

Hausdorff dimension of fermions on a random lattice

Mattia Guerino Varrone

Geometric properties of lattice quantum gravity in two dimensions are studied numerically via Monte Carlo on Euclidean Dynamical Triangulations. A new computational method is proposed to simulate gravity coupled with fermions, which allows the study of int ...

Elsevier2024

Interpret3C: Interpretable Student Clustering Through Individualized Feature Selection

Julian Thomas Blackwell, Tanja Christina Käser Jacober, Paola Mejia Domenzain, Vinitra Swamy

Clustering in education, particularly in large-scale online environments like MOOCs, is essential for understanding and adapting to diverse student needs. However, the effectiveness of clustering depends on its interpretability, which becomes challenging w ...

2024

Orchestrating chromosome conformation capture analysis with Bioconductor

Cyril Matthey-Doret

Genome-wide chromatin conformation capture assays provide formidable insights into the spatial organization of genomes. However, due to the complexity of the data structure, their integration in multi-omics workflows remains challenging. We present data st ...

Nature Research2024

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Sauradeep Majumdar

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

Euclid: Validation of the MontePython forecasting tools

Maurizio Martinelli, Frédéric Courbin, Georges Meylan, Julien Lesgourgues, Slobodan Ilic

Context. The Euclid mission of the European Space Agency will perform a survey of weak lensing cosmic shear and galaxy clustering in order to constrain cosmological models and fundamental physics. Aims. We expand and adjust the mock Euclid likelihoods of t ...

Edp Sciences S A2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

Magneto-Thermoelectric Transport in Graphene Quantum Dot with Strong Correlations

Oleksandr Kriuchkov

Disorder at etched edges of graphene quantum dots (GQD) enables random all-to-all interactions between localized charges in partially filled Landau levels, providing a potential platform to realize the Sachdev-Ye-Kitaev (SYK) model. We use quantum Hall edg ...

2024

Planning urban proximities: An empirical analysis of how residential preferences conflict with the urban morphologies and residential practices

Vincent Kaufmann, Luca Giovanni Pattaroni, Marc-Edouard Baptiste Grégoire Schultheiss

Urban proximity planning is foreseen as a solution to foster a “sustainable” city, including economic viability, environmental soundness and social inclusivity. This paper focuses on the inclusivity aspects by questioning the adoption of urban proximities: ...

2024

EncodingActs: Modeling, Representing and Transmitting Embodied Knowledge in Traditional Martial Arts

Yumeng Hou

EncodingActs investigates how computational methods can facilitate the transmission of multifaceted knowledge within intangible cultural heritage (ICH). ICH, characterized by living, tacit, yet complex epistemic systems, is conventionally viewed as challen ...

EPFL2024

Euclid: The search for primordial features

Yiming Li, Frédéric Courbin, Georges Meylan

Primordial features, in particular oscillatory signals, imprinted in the primordial power spectrum of density perturbations represent a clear window of opportunity for detecting new physics at high-energy scales. Future spectroscopic and photometric measur ...

Edp Sciences S A2024

Adaptive variational low-rank dynamics for open quantum systems

Vincenzo Savona, Luca Gravina

We introduce a model-independent method for the efficient simulation of low-entropy systems, whose dynamics can be accurately described with a limited number of states. Our method leverages the time-dependent variational principle to efficiently integrate ...

Amer Physical Soc2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Exciton migration in two-dimensional materials

Giovanni Consalvo Cistaro

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Novel theory and potential applications of central diastolic pressure decay time constant

Nikolaos Stergiopoulos, Vasiliki Bikia, Georgios Rovas, Sokratis Anagnostopoulos

Central aortic diastolic pressure decay time constant ( ) is according to the two-element Windkessel model equal to the product of total peripheral resistance (R) times total arterial compliance (C ). As such, it is related to arterial stiffness, which has ...

2024