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…
PANIS learns PDE surrogates for heterogeneous materials without solving the PDE.
problem Learning surrogates for parametrized PDEs in heterogeneous media.
method Physics-aware neural implicit solvers combining probabilistic learning and physics-informed discretization.
result Learned surrogates for effective solutions in heterogeneous materials without solving the reference problem.
Deep learning speeds up material property quantification using stress waves.
problem Quantifying material properties from stress waves in complex media.
method Surrogate deep learning FWI scheme trained on random sampled properties and local minima.
result Demonstrates feasibility of deep learning for high-accuracy material property estimation.
Local DEC formulation handles anisotropic materials efficiently.
problem Efficiently modeling material anisotropy in 2D simulations.
method Local formulation of 2D Discrete Exterior Calculus (DEC) for anisotropic materials.
result Robust DEC discretization of anisotropic fluxes and 1-forms.
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.
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.
Bayesian framework for identifying localized regions of interest in dynamical systems.
problem Identifying regions of high-resolution uncertainty quantification in complex dynamical systems.
method Bayesian inference with Gaussian process surrogate and polynomial chaos expansion.
result Unified computational scheme reduces overall cost for uncertainty quantification.
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 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.
Proposes a framework to fuse heterogeneous data sources for better modeling.
problem Heterogeneous data sources with different input parameter spaces.
method Input mapping calibration (IMC) and latent variable Gaussian process (LVGP).
result Improved predictive accuracy over single source models.
Neural network solves inverse problem in multiscale mechanics.
problem Identifying elastic properties of random materials.
method Artificial neural networks trained on processed databases.
result Robust identification method validated with synthetic and real data.
New model detects communities in networks with signed, continuous weights.
problem Detect communities in networks with signed, continuous weights.
method Heterogeneous Block Covariance Model (HBCM) with variational EM algorithm.
result Provable consistent estimates of group memberships.
Framework uses diffusion models to infer material properties from noisy mechanical measurements.
problem Inference of spatially varying material properties from noisy mechanical responses.
method Conditional score-based diffusion models approximating the score function of a conditional distribution.
result Framework can efficiently solve large-scale physics-based inverse problems.
The global financial system is highly complex, with cross-border interconnections and interdependencies. In this highly interconnected environment, local financial shocks and events can be easily amplified and turned into global events. This paper analyzes the dependencies among nearly 4,000 stocks from 15 countries. T…
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.
Causal forests underestimate treatment effect heterogeneity, a correction is proposed.
problem Causal forests underestimate treatment effect heterogeneity in fixed-effects panel settings.
method Cross-fitted correction to estimate and restore the spread of conditional average treatment effects.
result The correction reduces mean-squared error by 25-42% in simulations and restores heterogeneity in a real-world panel study.
New method improves multi-fidelity Bayesian optimization by accounting for local correlations and varying noise.
problem Existing multi-fidelity Bayesian optimization methods assume global correlation and constant noise, which limits performance.
method Proposes an MF emulation method that learns noise models for each data source and leverages locally correlated LF sources.
result Improves performance of multi-fidelity Bayesian optimization by accounting for local correlations and varying noise.
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.
New material groupoid theory subdivides non-uniform bodies into smoothly uniform parts and isolated points.
problem Lack of differentiability in material bodies leads to non-uniformity.
method Introducing material groupoid and material distribution to study non-uniform bodies rigorously.
result Material bodies can be subdivided into smoothly uniform parts and isolated points.
DECT-MULTRA improves material decomposition in CT images.
problem Noise and artifacts degrade material images in DECT imaging.
method Combines PWLS estimation with MULTRA model for efficient clustering and sparse coding.
result Superior material image quality and decomposition accuracy compared to other methods.
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.
Predicts fracture evolution and material failure in brittle materials.
problem Predicting how fractures propagate and materials fail in brittle materials.
method Recurrent graph convolutional neural networks trained on simulation data.
result Predictions within 3% for fracture damage and 15% for time to failure.
The paper develops methods to assess and correct model uncertainties in graphical models.
problem Model uncertainty in probabilistic graphical models.
method Information-theoretic and non-parametric stress tests.
result Ranking and correcting impactful sources of uncertainty in graphical models.
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 G−stru…
Study improves material similarity measures considering distinctiveness.
problem Improving similarity measures for materials science applications.
method Used machine learning techniques with specific descriptors and kernels.
result Minimizing loss of distinctiveness improves prediction accuracy.
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…
Calibrating materials to engineering targets improves wind turbine design.
problem Separate material and mechanical design processes lead to uncertainty.
method Repurpose calibration techniques to integrate material and mechanical design.
result Materials can be designed with specific engineering targets in mind.
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…
Model predicts multiple material properties with reduced error.
problem Limited materials data and lack of universal material descriptors.
method Integrates CGCNN with multi-task learning.
result Reduces test error by up to 8% for correlated properties.
Deep learning model predicts material microstructures from processing methods.
problem Linking processing conditions to material properties for material design.
method Conditional image synthesis using Wasserstein GAN with gradient penalty.
result Deep learning model synthesizes high-quality microstructures for given cooling methods.
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.
IRNet improves material property prediction from composition and crystal structure.
problem Predicting material properties from composition and crystal structure.
method Deep residual regression network with individual residual learning.
result IRNet outperforms state-of-the-art machine learning approaches in predicting material properties.
New method integrates latent variables for Bayesian Optimization of materials with both qualitative and quantitative factors.
problem Bayesian Optimization for materials design with mixed qualitative and quantitative variables.
method Integrates latent variables for mixed-variable Gaussian process modeling within the Bayesian Optimization framework.
result LVGP provides superior modeling accuracy compared to existing methods for mixed-variable problems.
Model predicts DFT formation energies without atomic positions.
problem Fast prediction of material properties without atomic positions.
method Symmetry-labeled graphs and message passing neural network.
result Mean absolute error below 0.1 eV for selenides.
Deep neural networks predict material properties from images.
problem Tailoring material properties for advanced turbomachinery.
method Developed deep convolutional neural networks to predict processing-structure-property relations.
result Models accurately predict material properties from images, surpassing current methods.
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.
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.
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…
4-dim intrinsic (material) Riemannian metric G of the material 4-D space-time continuum P 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.,…
New ML framework for reliable and explainable material predictions.
problem Challenges in applying ML to materials science, especially with imbalanced data.
method Proposes a general-purpose explainable and reliable machine-learning framework using ensembles of simpler models.
result Demonstrates improved reliability and explainability in material property predictions.
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.
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.
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.
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.
Improves material discovery through better model evaluation metrics.
problem Standard error metrics mislead in material discovery.
method Introduces Pareto shell-scope error for model evaluation.
result Novel diagnostic tools and insights for acquisition function design.
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…
Unified QuesNet learns comprehensive representations for diverse test questions.
problem Lack of labeled data for test questions in online learning systems.
method Unified framework and two-level hierarchical pre-training algorithm for unsupervised learning of heterogeneous question representations.
result QuesNet effectively learns comprehensive question representations and outperforms existing methods.
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.