The theorems of density functional theory (DFT) establish bijective maps between the local external potential of a many-body system and its electron density, wavefunction and, therefore, one-particle reduced density matrix. Building on this foundation, we show that machine learning models based on the one-electron reduced density matrix can be used to generate surrogate electronic structure methods. We generate surrogates of local and hybrid DFT, Hartree-Fock and full configuration interaction theories for systems ranging from small molecules such as water to more complex compounds like benzene and propanol. The surrogate models use the one-electron reduced density matrix as the central quantity to be learned. From the predicted density matrices, we show that either standard quantum chemistry or a second machine-learning model can be used to compute molecular observables, energies, and atomic forces. The surrogate models can generate essentially anything that a standard electronic structure method can, ranging from band gaps and Kohn-Sham orbitals to energy-conserving ab-initio molecular dynamics simulations and infrared spectra, which account for anharmonicity and thermal effects, without the need to employ computationally expensive algorithms such as self-consistent field theory. The algorithms are packaged in an efficient and easy to use Python code, QMLearn, accessible on popular platforms.
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http://dx.doi.org/10.1038/s41467-023-41953-9 | DOI Listing |
J Environ Manage
January 2025
Department of Chemical & Biomolecular Engineering, Institute for Corrosion and Multiphase Technology, Ohio University, Athens, 45701, USA; Department of Biological Sciences, Molecular & Cellular Biology Program, Ohio University, Athens, OH, 45701, USA. Electronic address:
Biofilms can cause biofouling, water quality deterioration, and transmission of infectious diseases. They are also responsible for microbiologically influenced corrosion (MIC) which can cause leaks, resulting in environmental disasters. A new disposable biofilm/MIC test kit was demonstrated to distinguish abiotic corrosion of carbon steel from MIC.
View Article and Find Full Text PDFNeurophysiol Clin
January 2025
School of Public Health, College of Public Health, Taipei Medical University, Taipei, Taiwan; Department of Emergency Medicine, Taipei Medical University Hospital, Taipei, Taiwan; Department of Public Health, School of Medicine, College of Medicine, Taipei Medical University, Taipei, Taiwan; Center of Evidence-Based Medicine, Taipei Medical University Hospital, Taipei, Taiwan; Department of Medical Research, Taipei Medical University Hospital, Taipei, Taiwan. Electronic address:
Aim: To evaluate the diagnostic accuracy of reduced montage electroencephalography (EEG) for seizure detection and provide evidence-based recommendations.
Methods: Following the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines, we conducted a diagnostic meta-analysis to assess the sensitivity and specificity of reduced EEG montages in detecting seizure activity. A hierarchical summary receiver operating characteristic curve (HSROC) model was used to estimate the area under the curve (AUC).
Adv Sci (Weinh)
January 2025
Department of Laboratory Medicine, School of Chemical Science and Engineering, Shanghai Tenth People's Hospital of Tongji University, Tongji University, Shanghai, 200092, P. R. China.
The healing of bacterial biofilm-infected wounds is a complex process, and the construction of emerging therapeutic modalities that regulate the microenvironment to magnify therapeutic effects and reduce biotoxicity is still highly challenging. Herein, an engineered microneedle (MN) patch is reported to mediate the efficient delivery of black phosphorus nanosheets (BP NSs) and copper peroxide nanodots (CP NDs) for dual nanodynamic sterilization and methicillin-resistant staphylococcus aureus (MRSA)-infected wound healing. Results demonstrate that the system can eliminate biofilm, reduce cytotoxicity, promote angiogenesis and tissue regeneration by the multiple advantages of chemodynamic therapy (CDT), enhanced photodynamic therapy (PDT), and improved degradation process from BP NSs to phosphate for promoting cell proliferation.
View Article and Find Full Text PDFChemistry
January 2025
China University of Geosciences, Faculty of Materials Science and Chemistry, CHINA.
Pd cocatalysts show great potential for the photocatalytic production of H2O2. However, the catalytic efficiency of Pd cocatalyst is limited due to the strong adsorption of O2, which promotes O-O bond cleavage and thus reduces selectivity for the two-electron O2 reduction reaction. Considering that adjusting the electron density of Pd can predominately optimize Pd-Oads bond strength, in this work, electron-rich Pd sites are constructed by introducing Bi2Se3 middle layer between Pd cocatalysts and (010) facet of BiVO4 using an in-situ selenization strategy.
View Article and Find Full Text PDFJ Cardiovasc Transl Res
January 2025
Department of Cardiology, Affiliated Hospital of Southwest Medical University, No.1 Section 1, Xiang Lin Road, Longmatan District, Luzhou, Sichuan, 646000, China.
CRISPR-Cas9 gene editing technology, as an innovative biomedical tool, holds significant potential in the prevention and treatment of atherosclerosis. By precisely editing key genes such as PCSK9, CRISPR-Cas9 offers the possibility of long-term regulation of low-density lipoprotein cholesterol (LDL-C), which may reduce the risk of cardiovascular diseases. Early clinical studies of gene editing therapies like VERVE-101 have yielded encouraging results, highlighting both the feasibility and potential efficacy of this technology.
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