Graph neural networks predict solid-state NMR parameters from atomic structures.
problem Efficiently predicting NMR parameters from atomic structures for complex materials.
method Graph neural networks applied to tensor quantities for anisotropic magnetic shielding and electric field gradient.
result Improved accuracy in predicting NMR properties from diverse and complex materials.
Nuclear magnetic resonance (NMR) spectroscopy is one of the leading techniques for protein studies. The method features a number of properties, allowing to explain macromolecular interactions mechanistically and resolve structures with atomic resolution. However, due to laborious data analysis, a full potential of NMR …
Nuclear magnetic resonance (NMR) spectroscopy exploits the magnetic properties of atomic nuclei to discover the structure, reaction state and chemical environment of molecules. We propose a probabilistic generative model and inference procedures for NMR spectroscopy. Specifically, we use a weighted sum of trigonometric…
High-dimensional data common in genomics, proteomics, and chemometrics often contains complicated correlation structures. Recently, partial least squares (PLS) and Sparse PLS methods have gained attention in these areas as dimension reduction techniques in the context of supervised data analysis. We introduce a framewo…
Deep learning models detect nanopore translocation events with high accuracy.
problem Manual parameter selection for nanopore signal analysis is prone to error.
method Developed a synthetic signal generator for training ML models.
result Deep learning models achieve over 99% true event detection.
Generative model calibrates 3D battery cathode morphologies from 2D images.
problem Calibrate 3D morphologies of all-solid-state battery cathodes from 2D microscopy images.
method Combining GANs with excursion sets of Gaussian random fields.
result Calibrated digital twins enable systematic exploration of morphological scenarios.
Unified method for simultaneous denoising and clustering.
problem Clustering noisy signals.
method Sparse convex wavelet clustering with fusion and group-sparse penalties.
result Unified approach that denoises and clusters simultaneously.
This work demonstrates the execution of a novel process model for knowledge discovery and data mining for metabolomics (MeKDDaM). It aims to illustrate MeKDDaM process model applicability using four different real-world applications and to highlight its strengths and unique features. The demonstrated applications provi…
In this paper will be applied some principles and methods from econophysics in the case of the direct foreign investitions (D.F.I.), particularised for the Greenfield type, and mixed firms of trade and industrial production (Joint Ventures). To this aim will be used some similarities and parallelisms between the mentio…
Using the Weil-Brezin-Zak transform of solid state physics, we describe line bundles over elliptic curves in terms of Weyl operators. We then discuss the connection with finitely-generated projective modules over the algebra Aθ of the noncommutative torus. We show that such Aθ-modules have a natural interpretatio…
This paper gives a generalization of the AJL algorithm and unitary braid group representation for quantum computation of the Jones polynomial to continuous ranges of values on the unit circle of the Jones parameter. We show that our 3-strand algorithm for the Jones polynomial is a special case of this generalization of…
Brillouin zones were introduced by Brillouin in the thirties to describe quantum mechanical properties of crystals, that is, in a lattice in Rn. They play an important role in solid-state physics. It was shown by Bieberbach that Brillouin zones tile the underlying space and that each zone has the same area. We gene…
A collaborative convex framework for factoring a data matrix X into a non-negative product AS, with a sparse coefficient matrix S, is proposed. We restrict the columns of the dictionary matrix A to coincide with certain columns of the data matrix X, thereby guaranteeing a physically meaningful dictionary and …
Current popular methods for Magnetic Resonance Fingerprint (MRF) recovery are bottlenecked by the heavy storage and computation requirements of a dictionary-matching (DM) step due to the growing size and complexity of the fingerprint dictionaries in multi-parametric quantitative MRI applications. In this paper we study…
Applying machine learning to molecules is challenging because of their natural representation as graphs rather than vectors.Several architectures have been recently proposed for deep learning from molecular graphs, but they suffer from informationbottlenecks because they only pass information from a graph node to its d…
The past decade has seen a remarkable series of advances in machine learning, and in particular deep learning approaches based on artificial neural networks, to improve our abilities to build more accurate systems across a broad range of areas, including computer vision, speech recognition, language translation, and na…
A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure representations based on atom connectivities are prevalent for molecules, two-dimensional descriptors are not suitable for describing molecula…
Using the United Nations Commodity Trade Statistics Database [http://comtrade.un.org/db/] we construct the Google matrix of the world trade network and analyze its properties for various trade commodities for all countries and all available years from 1962 to 2009. The trade flows on this network are classified with th…
Motivation: Proteins are known to undergo conformational changes in the course of their functions. The changes in conformation are often attributable to a small fraction of residues within the protein. Therefore identification of these variable regions is important for an understanding of protein function. Results: We …
Non-negative blind source separation (BSS) has raised interest in various fields of research, as testified by the wide literature on the topic of non-negative matrix factorization (NMF). In this context, it is fundamental that the sources to be estimated present some diversity in order to be efficiently retrieved. Spar…
This paper explores robust recovery of a superposition of R distinct complex exponential functions from a few random Gaussian projections. We assume that the signal of interest is of 2N−1 dimensional and R<<2N−1. This framework covers a large class of signals arising from real applications in biology, automation,…
Dual ML approach predicts peak temperatures in AFSD, improving process optimization.
problem Lack of understanding between process parameters and resulting microstructure in AFSD.
method Combines supervised machine learning and physics-informed neural networks.
result Ensemble techniques like gradient boosting outperform other SML methods in predicting peak temperatures.
The article describes a topological theory of quasiperiodic functions on the plane. The development of this theory was started (in different terminology) by the Moscow topology group in early 1980s. It was motivated by the needs of solid state physics, as a partial (nongeneric) case of Hamiltonian foliations of Fermi s…
In this paper, we consider the problem of reducing the bit error rate of flash-based solid state drives (SSDs) when cells are subject to inter-cell interference (ICI). By observing that the outputs of adjacent victim cells can be correlated due to common aggressors, we propose a novel channel model to accurately repres…
Big T-Rex solves FDR-controlled sparse regression on laptops with millions of variables.
problem Scalable FDR-controlled variable selection for high-dimensional data.
method Early terminated random experiments with memory-mapping and permutation-based dummy generation.
result Solves FDR-controlled Lasso problems with 5 million variables on a laptop in 30 minutes.
Language models predict inorganic synthesis conditions and temperatures.
problem Limited data and heuristic approaches constrain inorganic synthesis planning.
method Language models without fine-tuning predict precursor conditions and temperatures.
result Language models achieve high accuracy in predicting synthesis conditions and temperatures.
This work develops a machine learning approach to EOS models that accounts for thermodynamic constraints and model uncertainty.
problem Developing accurate equation of state models for high energy-density experiments with inherent uncertainties.
method Physics-informed Gaussian process regression (GPR) framework to capture model uncertainty and thermodynamic constraints.
result The proposed framework reduces prediction uncertainty by incorporating thermodynamic constraints, as demonstrated for diamond carbon EOS.