Explains isometric immersions and their applications.
problem Isometric immersions and their applications in math and physics.
method Historical overview and applications.
result Explains the importance and applications of isometric immersions.
On-device research index
arXiv research
A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
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48 results for “mathematical materials science”
Recent uses of differential geometry in materials science are reviewed here, in particular the September issue of the Phil. Trans. Royal Soc., entitled ``Curvature and chemical Structure.''
Model for material elasticity and plasticity using networks.
problem Understanding the elasticity and plasticity of materials.
method Developed a mathematical model based on networks, defining tension tensor for periodic graphs.
result The model explains elasticity and plasticity through local moves on graphs.
Study handles in 3D shapes, applies to material patterns.
problem Understanding 3D shapes through handlebody decompositions.
method Introduced handlebody decompositions, showed stability, applied to materials.
result Stable equivalence of handlebody decompositions in 3-manifolds.
AI+MPS workshop aims to strengthen AI's role in science.
problem AI's potential to enhance scientific discovery and education.
method Proposes activities and strategic priorities to strengthen AI-MPS link.
result AI and science are becoming increasingly intertwined.
Robot science discovers new materials faster.
problem Discovering advanced materials in complex synthesis landscapes.
method Closed-loop, active learning-driven autonomous system.
result Discovery of a novel epitaxial nanocomposite phase-change memory material.
Mathematical framework for language models processes text and predicts next tokens.
problem Understanding and optimizing the performance of large language models.
method Describes encoding, prediction models, learning from data, and deployment of LLMs.
result Demonstrates remarkable empirical successes and provides a platform for further research.
ML4Chem offers a user-friendly platform for developing and deploying machine learning models in chemistry.
problem Developing and deploying machine learning models in chemistry and materials science.
method User-experience design, six core building blocks: data, featurization, models, model optimization, inference, and visualization.
result Ease of use and functionality of the atomistic module for neural networks and kernel ridge regression.
How big is Big Data?stat.ML
Study assesses 'big data' in materials science, highlighting challenges.
problem Understanding what constitutes 'big data' in materials science.
method Selected examples of machine learning models, data quality, and infrastructure requirements.
result Big data presents unique challenges in materials science.
The paper develops tensor learning methods exploiting symmetries of tensor functions.
problem Efficiently handling tensors in various scientific contexts.
method Equivariant machine learning architectures exploiting orthogonal, Lorentz, and symplectic symmetries.
result Equivariant models outperform non-equivariant baselines in time series analysis.
Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Sciencephysics.chem-ph
MACE architecture outperforms alternatives in various molecular and materials science tasks.
problem Improving machine learning force fields for diverse molecular and materials science applications.
method Evaluation of MACE architecture on various datasets and tasks, demonstrating data efficiency and excellent performance.
result MACE architecture generally outperforms alternatives across a wide range of systems, including amorphous carbon, universal materials modelling, and organic chemistry.
This work incorporates topological features via persistence diagrams to classify point cloud data arising from materials science. Persistence diagrams are multisets summarizing the connectedness and holes of given data. A new distance on the space of persistence diagrams generates relevant input features for a classifi…
Olympus benchmarks optimization algorithms for noisy experiments.
problem Benchmarking optimization algorithms on realistic experimental scenarios is challenging.
method Introduces Olympus, a software package for benchmarking optimization algorithms on synthetic experiments.
result Mitigates barriers in benchmarking optimization algorithms on realistic experimental scenarios.
Review of automation's role in chemical discoveries.
problem Improving autonomous discovery in chemistry.
method Classification of discovery types, assessment of autonomy, case studies.
result Rapid advancements in automation and machine learning are transforming experimentation and modeling.
Framework automates microstructure image analysis for materials science.
problem Complex microstructures in materials require automated analysis.
method Combines unsupervised and supervised learning for classification and segmentation.
result Framework can automatically segment and classify micrographs.
These lecture notes review the topological string theory and its applications to mathematics and physics. They expand on material presented at the Takagi Lectures of the Mathematical Society of Japan on 21 June 2008 at Department of Mathematics, Kyoto University.
Kernelized PCovR reveals structure-property relations in chemistry and materials.
problem Understanding structure-property relations in complex systems.
method Kernel Principal Covariates Regression (kernel PCovR) with sparsification.
result Kernelized PCovR effectively reveals and predicts structure-property relations.
PCA improves detection of phase transitions in muon spectroscopy data from various materials.
problem Subtle changes in asymmetry function indicate phase transitions, but existing methods require material-specific knowledge.
method Applied unsupervised PCA to muon spectroscopy asymmetry data from multiple materials.
result PCA can recover phase transition indicators and improve detection of material-specific variations.
TCMI assesses mutual dependence of continuous variables without parametric assumptions.
problem Estimating mutual information from continuous distributions.
method TCMI extends mutual information to continuous variables using cumulative distributions.
result TCMI facilitates feature selection and ranking of variable sets.
In this study, we establish a basis for selecting similarity measures when applying machine learning techniques to solve materials science problems. This selection is considered with an emphasis on the distinctiveness between materials that reflect their nature well. We perform a case study with a dataset of rare-earth…
Autonomous Materials Discovery Driven by Gaussian Process Regression with Inhomogeneous Measurement Noise and Anisotropic Kernelsphysics.comp-ph
GPR enhances materials discovery by automating parameter space exploration.
problem Automating exploration of large, high-dimensional parameter spaces in materials science.
method Gaussian process regression with inhomogeneous measurement noise and anisotropic kernels.
result Importance and benefits of tuning GPR for materials science experiments.
CGD improves diffusion models' out-of-distribution generalization.
problem Reliable sampling from high-value regions beyond training data.
method Context-guided diffusion (CGD) using unlabeled data and smoothness constraints.
result Substantial performance gains across various diffusion processes.
New method models dewetting of anisotropic particles using numerical techniques.
problem Modeling dewetting dynamics of particles with varying surface energies.
method Level set numerical approach with convolution kernels to handle anisotropic interfacial energies.
result Validated numerical scheme supports merging and splitting of interfaces.
Study uses Bayesian Optimization to analyze noise effects in materials research.
problem Optimizing materials with many variables and experimental noise.
method Batch Bayesian Optimization with synthetic data analysis.
result Noise sensitivity varies by problem landscape, impacting optimization outcomes.
Sparse mixed linear modeling with anchor-based guidance for high-entropy alloy discoverycond-mat.mtrl-sci
Study improves materials discovery for high-entropy alloys using sparse linear models.
problem Inefficient materials discovery due to combinatorial explosion in alloy compositions.
method Sparse mixed linear modeling with anchor-based guidance for feature selection and prediction.
result Developed a method that balances predictive performance and interpretability for materials discovery.
Galactica learns from scientific literature to help researchers.
problem Information overload in scientific literature makes it hard to find useful insights.
method Trained on a large corpus of scientific papers, reference material, and knowledge bases.
result Outperforms existing models on various scientific tasks, including LaTeX equations and mathematical reasoning.
1. Translated by Thomas E. Cecil, Department of Mathematics and Computer Science, College of the Holy Cross, Worcester, MA 01610, USA; E-mail address: cecil@mathcs.holycross.edu 2. Typed by Wenjiao Yan, School of Mathematical Sciences, Laboratory of Mathematics and Complex Systems, Beijing Normal University, Beijing 10…
Machine Learning approach to muon spectroscopy analysiscond-mat.mtrl-sci
ML PCA detects phase transitions in muon spectroscopy data.
problem Detecting phase transitions in materials using muon spectroscopy data.
method Unsupervised Machine Learning (PCA) applied to asymmetry functions.
result PCA method effectively detects phase transitions in muon spectroscopy experiments.
Microstructure Representation and Reconstruction of Heterogeneous Materials via Deep Belief Network for Computational Material Designcond-mat.mtrl-sci
Integrated Computational Materials Engineering (ICME) aims to accelerate optimal design of complex material systems by integrating material science and design automation. For tractable ICME, it is required that (1) a structural feature space be identified to allow reconstruction of new designs, and (2) the reconstructi…
A VAE model predicts material properties and microstructures.
problem Building forward and inverse structure-property linkages in materials science.
method Combines VAE with regression, using a two-level prior and multi-modal Gaussian mixture.
result The model achieves accurate forward and inverse predictions of material properties and microstructures.
Learning to fail: Predicting fracture evolution in brittle material models using recurrent graph convolutional neural networkscond-mat.mtrl-sci
We propose a machine learning approach to address a key challenge in materials science: predicting how fractures propagate in brittle materials under stress, and how these materials ultimately fail. Our methods use deep learning and train on simulation data from high-fidelity models, emulating the results of these mode…
FCM clustering adapts to persistence diagrams for topological data analysis.
problem Integrating topological data into machine learning workflows.
method Adapting Fuzzy c-Means to persistence diagrams.
result FCM clustering captures topological structure without additional processing.
A new approach to quantum machine learning circuits reduces training difficulties.
problem Challenges in training deep quantum circuits due to flat training landscapes.
method Variable structure approach (VAns) to build ansatzes, applying rules for gate growth and removal.
result VAns successfully mitigates trainability and noise-related issues, improving performance in various applications.
Geotechnics adopts data-driven methods from materials informatics.
problem Soil complexity and lack of comprehensive data.
method Leveraging deep learning and transfer learning for feature extraction.
result Revolutionary potential of advanced computational tools in geotechnics.
The sharp, the flat and the shallow: Can weakly interacting agents learn to escape bad minima?stat.ML
An open problem in machine learning is whether flat minima generalize better and how to compute such minima efficiently. This is a very challenging problem. As a first step towards understanding this question we formalize it as an optimization problem with weakly interacting agents. We review appropriate background mat…
Proposes LVGP for multi-source data fusion in science and engineering.
problem Differences in quality and comprehensiveness of data sources.
method Latent Variable Gaussian Process (LVGP) framework.
result Improved predictions for sparse-data problems.
Wavelet Scattering Networks for Atomistic Systems with Extrapolation of Material Propertiesphysics.comp-ph
Wavelet scattering predicts material properties beyond training data.
problem Predict material properties beyond training data.
method Atomic orbital wavelet scattering transform.
result Extrapolation of material properties achieved.
Deep learning surrogate interacting Markov chain Monte Carlo based full wave inversion scheme for properties of materials quantificationcond-mat.mtrl-sci
Full Wave Inversion (FWI) imaging scheme has many applications in engineering, geoscience and medical sciences. In this paper, a surrogate deep learning FWI approach is presented to quantify properties of materials using stress waves. Such inverse problems, in general, are ill-posed and nonconvex, especially in cases w…
Gaussian processes model sparse data in astrophysics and chemistry.
problem Scarcity of data in high-energy astrophysics and synthetic chemistry.
method Gaussian processes for uncertainty-aware predictions and inferences.
result GPs enable predictions and model latent emission from black holes and molecules.
This paper offers a mathematical introduction to GANs.
problem Understanding GANs from a mathematical perspective.
method Mathematical analysis of GANs.
result Provides clarity for math-oriented students.
In mathematics, the classical Plateau problem consists of finding the surface of least area that spans a given rigid boundary curve. A physical realization of the problem is obtained by dipping a stiff wire frame of some given shape in soapy water and then removing it; the shape of the spanning soap film is a solution …
Crocheting Mathematicsmath.HO
Crochet creates precise 2D shapes from 1D material.
problem Creating precise 2D shapes from 1D material.
method Using crochet to generate constant flat, spherical, or hyperbolic shapes.
result Crochet is the most flexible and precise method for building dynamical systems with high curvature precision.
Generates random persistence diagrams for data analysis.
problem Generating random persistence diagrams for data analysis.
method Based on pairwise interacting point processes and RJ-MCMC algorithm.
result Demonstrates the efficacy and utility of RPDG in materials science.
Physics-constrained GP predicts material states under shockwave conditions.
problem Predicting material states under extreme shockwave conditions.
method Physics-constrained Gaussian Process regression with Rankine-Hugoniot constraints.
result Reproduces Hugoniot curves with satisfactory accuracy and uncertainty quantification.
Gradient-based training and pruning for radial basis function networks in materials physics.
problem Interpretable and robust machine learning for materials physics problems.
method Gradient-based training and pruning of radial basis function networks with closed-form optimization criteria.
result Pruned models provide compact and interpretable versions of larger models, offering insights into atom-level migration processes.
We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of 12 quantum mechanical properties of 119,487 organic molecules with up to 14 heavy atoms, sampled from the GDB MedChem database. The Alchemy…
This book was intended to serve as supporting material for a mini-course on web geometry delivered at the 27th Brazilian Mathematical Colloquium which took place at IMPA in the last week of July 2009.
Deep learning excels in AI but struggles with causal physics.
problem Deep learning struggles with causal relationships in physical sciences.
method Combining Bayesian methods, physical constraints, and causal models.
result Deep learning can mislead in systems with unclear causal relationships.