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…
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48 results for “material capture”
FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributionscs.LG
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.
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…
Although Bayesian Optimization (BO) has been employed for accelerating materials design in computational materials engineering, existing works are restricted to problems with quantitative variables. However, real designs of materials systems involve both qualitative and quantitative design variables representing materi…
Automates hair color digitization using imaging and deep learning.
problem Challenges in capturing and rendering realistic hair colors.
method Combines imaging, path-tracing, and self-supervised machine learning.
result Accurately captures and renders hair color with synthetic images.
A Message Passing Neural Network Surrogate Model for Bond-Associated Peridynamic Material Correspondence Formulationphysics.comp-ph
A neural network speeds up bond-associated peridynamics simulations.
problem High computational costs in bond-associated peridynamics.
method Message-passing neural network (MPNN) for bond-associated peridynamic material correspondence formulation.
result Significantly reduces computation time via GPU acceleration.
New solutions for soft materials' nonlinear behavior in growing spheroidal inclusions.
problem Understanding soft materials' behavior under microstructure effects.
method Presented an accurate semi-inverse solution for isotropically growing spheroidal inclusions.
result Existence of a non-spherical asymptotic shape and associated asymptotic pressure (isomorphic pressure).
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.
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.
Discovering material information using hierarchical Reformer model on financial regulatory filingsq-fin.ST
Model predicts trade volume changes from financial filings.
problem Improving financial market understanding through machine learning.
method Hierarchical Reformer model trained on SEDAR filings.
result Model can predict trade volume changes without explicit training.
Scientific and engineering processes deliver massive high-dimensional data sets that are generated as non-linear transformations of an initial state and few process parameters. Mapping such data to a low-dimensional manifold facilitates better understanding of the underlying processes, and enables their optimization. I…
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.
Symmetry-electronic fingerprints reveal competing magnetic phases in two-dimensional materialscond-mat.mtrl-sci
Symmetry-electronic fingerprints reveal competing magnetic phases in two-dimensional materials.
problem Predicting magnetic ground states, moments, and anisotropy in two-dimensional magnets.
method Introduce the symmetry-electronic fingerprint (SEF), a physically interpretable representation that encodes crystallographic symmetry operations, Wyckoff-site geometry, and site-resolved electronic structure.
result SEF-trained models accurately classify magnetic ordering and regress moments alongside anisotropy energies.
A hybrid model combines diffusion and neural operator methods for stress prediction in hyperelastic materials.
problem Challenges in predicting stress fields in hyperelastic materials with complex microstructures.
method A hybrid surrogate framework combining a conditional denoising diffusion probabilistic model (cDDPM) and a modified DeepONet.
result The hybrid model consistently outperforms traditional methods by one to two orders of magnitude.
Metric Description of Defects in Amorphous Materialscond-mat.mtrl-sci
Classical elasticity is concerned with bodies that can be modeled as smooth manifolds endowed with a reference metric that represents local equilibrium distances between neighboring material elements. The elastic energy associated with a configuration of a body in classical elasticity is the sum of local contributions …
Data-driven topology design using a deep generative modelphysics.comp-ph
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.
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.
Simultaneous Monitoring of Shape and Surface Color via 4D Point Clouds: A Registration-free Approachcs.CV
A registration-free framework monitors shape and color in 4D point clouds.
problem Monitoring shape and color changes in complex parts without registration.
method Laplace-Beltrami operator spectral properties for geometric and color feature capture; combined monitoring scheme for shape and color anomalies.
result Effective detection of shape deformations and color anomalies without registration or mesh reconstruction.
Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations. Over the past two years, the Organic Materials Database (OMDB) has hosted a growing number of calculated electronic properties of previously synthesized organic crysta…
The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the most important aspects of machine learning techniques is representation through th…
A groupoid called material groupoid is naturally associated to any simple body . 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…
The paper develops methods to create reliable prediction sets for complex mixture models in high-dimensional data.
problem Building accurate prediction sets for high-dimensional mixture models with feature-dependent weights.
method The authors introduce a debiasing procedure and a novel interval combination strategy to construct valid prediction sets.
result The proposed method provides reliable coverage guarantees for prediction sets in high-dimensional mixture models.
Lie groupoids and algebroids applied to the study of uniformity and homogeneity of material bodiesmath.DG
A Lie groupoid, called \textit{material Lie groupoid}, is associated in a natural way to any elastic material. The corresponding Lie algebroid, called \textit{material algebroid}, is used to characterize the uniformity and the homogeneity properties of the material. The relation to previous results in terms of stru…
A major challenge in materials design is how to efficiently search the vast chemical design space to find the materials with desired properties. One effective strategy is to develop sampling algorithms that can exploit both explicit chemical knowledge and implicit composition rules embodied in the large materials datab…
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…
Recognizing an object's material can inform a robot on the object's fragility or appropriate use. To estimate an object's material during manipulation, many prior works have explored the use of haptic sensing. In this paper, we explore a technique for robots to estimate the materials of objects using spectroscopy. We d…
Generative models improve digital twins for structures with uncertainties.
problem Uncertainty in structural modelling limits deterministic models.
method Two types of generative models: physics-based SFE and data-driven cGANs.
result Data-driven cGANs outperform physics-based models in nonlinear structures.
We present a learning-based system for rapid mass-scale material synthesis that is useful for novice and expert users alike. The user preferences are learned via Gaussian Process Regression and can be easily sampled for new recommendations. Typically, each recommendation takes 40-60 seconds to render with global illumi…
The purpose of this paper is to derive the anisotropic averaged Euler equations and to study their geometric and analytic properties. These new equations involve the evolution of a mean velocity field and an advected symmetric tensor that captures the fluctuation effects. Besides the derivation of these equations, the …
New algorithm improves materials discovery using max K-Armed Bandit.
problem Maximizing material breakthroughs in materials discovery.
method Proposed a search algorithm based on max K-Armed Bandit (MKB) for materials discovery.
result Stable performance in late search stages, outperforming other bandit algorithms.
Graph embedding method captures both local and global network structure.
problem Representing and analyzing complex graph networks.
method Spectral embedding based on a generalized graph Laplacian.
result Significant improvement in data analysis tasks.
The paper introduces new uniformity and homogeneity concepts for Cosserat media.
problem Characterizing uniformity and homogeneity in Cosserat media.
method Using groupoids and smooth distributions, the authors derive three canonical equations to characterize uniformity and homogeneity.
result The paper provides a unique and maximal division of Cosserat media into uniform and second-grade parts.
Lie groupoids and their associated algebroids arise naturally in the study of the constitutive properties of continuous media. Thus, Continuum Mechanics and Differential Geometry illuminate each other in a mutual entanglement of theory and applications. Given any material property, such as the elastic energy or an inde…
Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptorscond-mat.mtrl-sci
Computational materials screening studies require fast calculation of the properties of thousands of materials. The calculations are often performed with Density Functional Theory (DFT), but the necessary computer time sets limitations for the investigated material space. Therefore, the development of machine learning …
4-dim intrinsic (material) Riemannian metric of the material 4-D space-time continuum is utilized as the characteristic of the aging processes developing in the material. Manifested through variation of basic material characteristics such as density, moduli of elasticity, yield stress, strength, and toughness.,…
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.
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…
We enhance autonomous materials research with problem-aware models.
problem Complex decision-making in autonomous materials.
method Bayesian framework, machine learning, physics-based models, operational considerations.
result Improved models reflect problem-specific structure.
Study material evolution using groupoids to track intrinsic properties.
problem Tracking material evolution without considering the whole body.
method Construct a groupoid encoding intrinsic properties and characteristic foliations.
result Define the evolution equation for material points.
A new method optimizes material discovery by balancing exploration and exploitation.
problem Substantial experimental costs and lengthy development periods in material discovery.
method Threshold-Driven UCB-EI Bayesian Optimization (TDUE-BO) method.
result TDUE-BO significantly outperforms traditional BO methods in material discovery.
Material recognition enables robots to incorporate knowledge of material properties into their interactions with everyday objects. For example, material recognition opens up opportunities for clearer communication with a robot, such as "bring me the metal coffee mug", and recognizing plastic versus metal is crucial whe…
New geometric model explains material evolution in morphogenesis.
problem Understanding non-uniform processes of material evolution.
method Groupoid theory and continuous distributions.
result Explicit equation for material distributions.
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctionsphysics.chem-ph
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not explicitly capture the electronic degrees of freedom of a molecule…
Equivariant graph neural networks for fast electron density estimation of molecules, liquids, and solidsphysics.comp-ph
Equivariant graph neural networks predict electron density for molecules, liquids, and solids.
problem Predicting electron density for molecules, liquids, and solids using machine learning.
method Equivariant graph neural networks for predicting electron density at query points.
result The model predicts electron density with accuracy beyond state of the art and significantly faster than traditional DFT methods.
A Conditional Generative Model for Predicting Material Microstructures from Processing Methodseess.IV
Microstructures of a material form the bridge linking processing conditions - which can be controlled, to the material property - which is the primary interest in engineering applications. Thus a critical task in material design is establishing the processing-structure relationship, which requires domain expertise and …
The discovery of processes for the synthesis of new materials involves many decisions about process design, operation, and material properties. Experimentation is crucial but as complexity increases, exploration of variables can become impractical using traditional combinatorial approaches. We describe an iterative met…
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.
New Bayesian optimization models for efficient material screening.
problem Efficiently screening materials with expensive and cheap tests.
method Flexible multi-test Bayesian optimization models with complex relationships.
result Demonstrated power on synthetic and real data.