One of the central tasks in many-body physics is the determination of phase diagrams. However, mapping out a phase diagram generally requires a great deal of human intuition and understanding. To automate this process, one can frame it as a classification task. Typically, classification problems are tackled using discriminative classifiers that explicitly model the probability of the labels for a given sample. Here we show that phase-classification problems are naturally suitable to be solved using generative classifiers based on probabilistic models of the measurement statistics underlying the physical system. Such a generative approach benefits from modeling concepts native to the realm of statistical and quantum physics, as well as recent advances in machine learning. This leads to a powerful framework for the autonomous determination of phase diagrams with little to no human supervision that we showcase in applications to classical equilibrium systems and quantum ground states.
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http://dx.doi.org/10.1103/PhysRevLett.132.207301 | DOI Listing |
Inorg Chem
January 2025
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States.
A recent article ( 2024, 146, 7506-7514) details a pressure-temperature (-) phase diagram for the Ruddlesden-Popper bilayer nickelate LaNiO (LNO-2222) using synchrotron X-ray diffraction. This study identifies a phase transition from (#63) to (#69) within the temperature range of 104-120 K under initial pressure and attributes the 4/ (#139) space group to the structure responsible for the superconductivity of LNO-2222. Herein, we examine the temperature-dependent structural evolution of LNO-2222 single crystals at ambient pressure.
View Article and Find Full Text PDFAdv Sci (Weinh)
January 2025
Jožef Stefan Institute, Ljubljana, 1000, Slovenia.
The recent discovery of ferroelectric nematic liquid crystalline phases marks a major breakthrough in soft matter research. An intermediate phase, often observed between the nonpolar and the ferroelectric nematic phase, shows a distinct antiferroelectric response to electric fields. However, its structure and formation mechanisms remain debated, with flexoelectric and electrostatics effects proposed as competing mechanisms.
View Article and Find Full Text PDFJ Colloid Interface Sci
December 2024
Department of Pharmacy, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, 2100 Copenhagen, Denmark; Center for Biopharmaceuticals and Biobarriers in Drug Delivery, University of Copenhagen, Universitetsparken 2, 2100 Copenhagen, Denmark. Electronic address:
Ion-protein interactions regulate biological processes and are the basis of key strategies of modulating protein phase diagrams and stability in drug development. Here, we report the mechanisms by which H-bonds and electrostatic interactions in ion-protein systems determine phase separation and amyloid formation. Using microscopy, small-angle X-ray scattering, circular dichroism and atomistic molecular dynamics (MD) simulations, we found that anions specifically interacting with insulin induced phase separation by neutralising the protein charge and forming H-bond bridges between insulin molecules.
View Article and Find Full Text PDFPLoS One
January 2025
Department of Physics, Bangladesh University of Engineering and Technology (BUET), Dhaka, Bangladesh.
High dielectric constants with less dielectric loss composites is highly demandable for technological advancements across various fields, including energy storage, sensing, and telecommunications. Their significance lies in their ability to enhance the performance and efficiency of a wide range of devices and systems. In this work, the dielectric performance of graphene oxide (GO) reinforced plasticized starch (PS) nanocomposites (PS/GO) for different concentrations of GO nanofiller was studied.
View Article and Find Full Text PDFLangmuir
January 2025
Faculty of Pharmaceutical Sciences, Tokyo University of Science, 2641 Yamazaki, Noda, Chiba 278-8510, Japan.
Inclusion complexation of the sunscreen ingredient avobenzone (AVB) with β-cyclodextrin (β-CD) was investigated to improve its aqueous solubility and photostability; another ultraviolet (UV) filter, oxybenzone (OXB), and the phytochemical antioxidant curcumin (CUR) served as a comparison. In this study, the 1-octanol/water partition coefficients, acid dissociation constants, phase-solubility diagrams with β-CD, and ultraviolet-visible (UV-vis) spectral changes induced by UVA1 (365 nm) irradiation were evaluated. β-CD at concentrations 50-100 times that of AVB most effectively protected the photostability of AVB.
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