A new method distills material models from noisy data without prior selection.
problem Uncertainty in material model discovery from noisy data.
method Augmenting data with Gaussian process, approximating parameter distribution with normalizing flow, distilling by matching stress-deformation functions, performing sensitivity analysis.
result Sparse and interpretable material models discovered from experimental data.
FlowLLM uses LLMs and flow matching to efficiently generate novel materials.
problem Challenging material discovery due to vast chemical space.
method Combines LLMs and Riemannian flow matching to design novel crystalline materials.
result Significantly increases generation rate of stable materials and unique crystals.
Mean curvature flows of hypersurfaces have been extensively studied and there are various different approaches and many beautiful results. However, relatively little is known about mean curvature flows of submanifolds of higher codimensions. This notes starts with some basic materials on submanifold geometry, and then …
RG-VFM extends VFM to curved manifolds for better material and protein design.
problem Designing materials and proteins on curved manifolds.
method Riemannian Gaussian Variational Flow Matching (RG-VFM) for generative modeling on manifolds.
result RG-VFM more effectively captures manifold structure and improves performance.
FlowMM models stable crystal structures efficiently.
problem Predicting and proposing stable crystalline structures.
method Riemannian Flow Matching generalized to crystal symmetries.
result 3x more efficient at finding stable materials.
ESS-Flow guides flow models without retraining, using Bayesian inference in source space.
problem Training flow models on paired data for conditional generation or sample production.
method Gradient-free Bayesian inference in source space using Elliptical Slice Sampling.
result Effective in diverse tasks including material design and protein structure prediction.
In this text we outline the major techniques, concepts and results in mean curvature flow with a focus on higher codimension. In addition we include a few novel results and some material that cannot be found elsewhere.
Normalizing flows improve ptychography reconstruction quality and uncertainty quantification.
problem Challenges in ptychography due to large-scale nonlinear and non-convex inverse problems and photon statistics.
method Use of normalizing flows to model the posterior distribution and quantify reconstruction uncertainty.
result Normalizing flows enable better characterization and uncertainty quantification in ptychography reconstructions.
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.
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.
Study on curve shortening flow in 3D space curves, showing convexity preservation and avoidance principle.
problem Analyzing the behavior of space curves under curve shortening flow in R3. method Analysis of properties of space curves evolved by the curve shortening flow, including convexity preservation and avoidance principle.
result Orthogonal projections of space curves remain convex, and the Avoidance principle is shown for spherical curves.
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.
The paper tackles inverse uncertainty quantification in neutron noise analysis.
problem Uncertainty in estimating material properties from noisy neutron correlation measurements.
method Surrogate models and inverse uncertainty quantification to account for measurement error and model bias.
result Improved prediction of neutron correlations and quantification of uncertainties.
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…
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.
Stochastic image reconstruction is a key part of modern digital rock physics and materials analysis that aims to create numerous representative samples of material micro-structures for upscaling, numerical computation of effective properties and uncertainty quantification. We present a method of three-dimensional stoch…
New method generates equilibrium glass configurations efficiently.
problem Sampling equilibrium configurations of amorphous materials is slow and difficult.
method Riemannian stochastic interpolation framework combining Riemannian stochastic interpolant and equivariant flow matching.
result Enforcing geometric and symmetry constraints significantly improves generative performance.
Study on evolving interfaces with complex curvature and density effects.
problem Understanding the dynamics of evolving heterogeneous elastic interfaces.
method Modeling an evolving curve with a density function, analyzing the associated gradient flow evolution.
result Analysis of the preservation and asymptotic behavior of geometric properties in the evolving system.
New method for mixed-variable GSA improves material design efficiency.
problem Designing materials with both quantitative and qualitative variables.
method Integrates LVGP with Sobol' analysis for mixed-variable GSA.
result Accelerates exploration of novel MOF candidates in combinatorial design spaces.
Method reveals dissimilarity in alloys' Curie temperatures.
problem Tackles the dissimilarity between rare-earth transition metal binary alloys.
method Ensemble learning with Kernel ridge regression.
result Reveals meaningful relations between alloys' structure and Curie temperature.
Machine learning predicts failure in brittle materials with high accuracy.
problem Predicting failure in brittle materials under repetitive loads.
method Phase-field model combined with supervised machine learning.
result Framework predicts failure with acceptable accuracy even in noisy data.
"What are the origins of risks?" and "How material are they?" -- these are the two most fundamental questions of any risk analysis. Quantitative Structuring -- a technology for building financial products -- provides economically meaningful answers for both of these questions. It does so by considering risk as an inves…
Imaging spectrometers measure electromagnetic energy scattered in their instantaneous field view in hundreds or thousands of spectral channels with higher spectral resolution than multispectral cameras. Imaging spectrometers are therefore often referred to as hyperspectral cameras (HSCs). Higher spectral resolution ena…
Meta-materials simulation sped up with energy surrogates.
problem Challenging simulation of complex meta-materials due to high-fidelity PDEs.
method Learned component-level surrogates using neural networks to model stored potential energy.
result Surrogates enable accurate macroscopic behavior simulation without full structure simulation.
We introduce Bayesian optimization, a technique developed for optimizing time-consuming engineering simulations and for fitting machine learning models on large datasets. Bayesian optimization guides the choice of experiments during materials design and discovery to find good material designs in as few experiments as p…
Simulation and neural network analysis predict fiber laydown in spunbond processes.
problem Predicting fiber laydown quality in spunbond processes.
method Design of experiments, blocked neural network analysis.
result Prediction of fiber laydown characteristics and ranking of influencing effects.
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.
Advances in robotics, artificial intelligence, and machine learning are ushering in a new age of automation, as machines match or outperform human performance. Machine intelligence can enable businesses to improve performance by reducing errors, improving sensitivity, quality and speed, and in some cases achieving outc…
Gryffin optimizes categorical variables in materials design, leveraging expert knowledge.
problem Optimizing categorical variables in complex design choices like molecule selection.
method Bayesian optimization with smooth approximations to categorical distributions, incorporating expert knowledge.
result Gryffin accelerates discovery of promising molecules and materials, highlighting relevant correlations.
Machine learning uncovers hidden correlations in granular material behavior.
problem Predicting mechanical behavior of granular materials from particle size distributions.
method Used Discrete Element Method to generate packings, trained artificial Neural Network.
result Artificial Neural Network revealed hidden correlations between particle size distributions and mechanical behavior.
Novel flows generate molecules without post-processing.
problem Generating new molecules efficiently and without post-processing issues.
method Continuous normalizing E(3)-equivariant flows based on node ODEs coupled as a graph PDE.
result Generated samples achieve state-of-the-art performance on QM9 and ZINC250K benchmarks.
Unified framework for non-uniform materials evolving over time.
problem Dealing with non-uniform materials evolving over time.
method Constructing a material groupoid and material distribution.
result Unified framework for general non-uniform evolution materials.
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.
Develops tensor calculus for submanifolds of arbitrary codimension.
problem Tensor calculus on evolving submanifolds with arbitrary codimension.
method Extrinsic, parametrization-free tensor calculus.
result Derives new conservation laws and tensorial energy expressions.
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.
Surveying mean curvature flow on solvmanifolds, focusing on translating solutions.
problem Understanding translating solutions on solvmanifolds.
method Exploration of mean curvature flow, introduction of translating solutions, discussion of solvmanifolds.
result Equations describing translating solutions on the family of 3D solvmanifolds.
The optimization of composition and processing to obtain materials that exhibit desirable characteristics has historically relied on a combination of scientist intuition, trial and error, and luck. We propose a methodology that can accelerate this process by fitting data-driven models to experimental data as it is coll…
FEA-Net uses physics knowledge to predict material responses efficiently.
problem Predicting material mechanical responses accurately and efficiently.
method Physics-guided deep learning with FEA integration.
result FEA-Net accurately predicts mechanical responses under external loading.
Paper proposes a new method for designing materials using deep learning.
problem Designing high-performance material distributions from given distributions.
method Iterative process of selecting, generating, and merging material distributions using a deep generative model.
result The method improves material performance through iterative refinement.
An outsider's overview of Anosov flows in 3D.
problem Understanding Anosov flows in 3D and their interactions.
method Overview and discussion of main results and questions.
result Highlighting the interaction with topology and symplectic geometry.
Paper introduces ML tools for guided wave behaviour in composite materials.
problem Difficult assessment of guided wave behaviour in complex materials.
method Data-driven model using Gaussian processes with physical constraints.
result Structured machine learning models offer advantages like extrapolation and physical interpretation.
MatGAN uses GAN to efficiently generate new inorganic materials.
problem Efficiently searching the vast chemical design space for new materials.
method Generative adversarial network (GAN) trained on ICSD materials database.
result 92.53% novelty and 84.5% chemically valid samples generated.
Dual energy computed tomography (DECT) imaging plays an important role in advanced imaging applications due to its material decomposition capability. Image-domain decomposition operates directly on CT images using linear matrix inversion, but the decomposed material images can be severely degraded by noise and artifact…
A groupoid Ω(B) called material groupoid is naturally associated to any simple body B. The material distribution is introduced due to the (possible) lack of differentiability of the material groupoid. Thus, the inclusion of these new objects in the theory of material bodies opens th…
Framework creates fast, interpretable surrogates for stochastic simulators with unbounded randomness.
problem Creating accurate and fast approximations for stochastic simulators with unbounded randomness.
method Probabilistic surrogate networks that retain structure of reference simulators and enable amortized inference.
result Surrogates accurately model stochastic programs with unbounded random variables and significantly speed up inference.
A new histogram layer improves texture analysis performance.
problem Extracting features for texture analysis from local spatial regions.
method Directly computes local spatial distribution of features during backpropagation.
result Improves performance on three material/texture datasets.
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.
Bayesian neural networks predict stress fields and uncertainty in materials.
problem Uncertainty in stress field predictions for complex materials.
method Modified Bayesian U-net architecture with three inference algorithms.
result High accuracy predictions and interpretable uncertainty estimates.