Deep learning improves classification and characterization of amorphous materials.
problem Challenges in quantifying structure-property relationships and identifying structural features in amorphous materials.
method Application of convolutional neural networks and message passing neural networks to molecular dynamics simulations.
result Message passing neural networks outperform convolutional neural networks in classifying and characterizing amorphous materials.
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.
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…
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…
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.
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.
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.
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…
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.
A geometrical interpretation of the G-structures associated to elastic material bodies is given. In addition, characterizations of their integrability are obtained. Since the lack of integrability is a geometrical measure of the lack of homogeneity, the corresponding inhomogeneity conditions are obtained
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.''
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.
Deep RL optimizes processing paths to desired material structures.
problem Optimizing processing paths to achieve desired material properties.
method Deep reinforcement learning guided by structure representations and reward signals.
result Algorithm learns to find optimal paths to target structures in material space.
Paper optimizes material microstructures with limited data using probabilistic methods.
problem Optimizing material properties with uncertain process-structure-property links.
method Flexible probabilistic formulation, data-driven surrogate, active learning.
result Significant improvement in accuracy with small training data.
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.
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.
Bayesian optimization reduces materials design costs by 10x.
problem Expensive materials design search space with mixed variables.
method Uncertainty-aware machine learning models for mixed numerical and categorical variables.
result Frequentist and Bayesian models perform differently in mixed-variable BO.
"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…
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.
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.
A Lie groupoid, called \textit{second-order non-holonomic material Lie groupoid}, is associated in a natural way to any Cosserat media. This groupoid is used to give a new definition of homogeneity which does not depend on a reference crystal. The corresponding Lie algebroid, called \textit{second-order non-holonomic m…
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.
CRYSPNet predicts crystal structures from chemical compositions.
problem Predicting crystal structures of solids is challenging and computationally expensive.
method CRYSPNet uses a neural network to predict crystal properties from chemical composition.
result CRYSPNet outperforms alternative methods and is robustly validated.
A novel method optimizes variable-stiffness structures for better strength and weight.
problem Optimizing variable-stiffness structures for higher strength and lighter weight.
method A novel multi-stage concurrent topology optimization scheme combining DMO, S-BPTO, and CFAO.
result The method ensures better fibre angle convergence and stable optimization.
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.
Machine learning predicts perovskite formability and classifies crystal structures.
problem Predicting and classifying perovskite formability and crystal structures.
method Machine learning, specifically Random Forest, with 5-fold cross-validation.
result 98.57% accuracy in predicting perovskite formability and 90.53% in classifying crystal structures.
Generative models accelerate chemical design from properties to structures.
problem Expensive and incremental strategies for optimizing chemical properties.
method Review of current deep generative models and their application to molecular systems.
result Generative models can expedite the design of novel useful compounds.
Intro to Poisson geometry, focusing on basics and recent tools.
problem Understanding Poisson structures and their applications.
method Exercises leading to conclusions on foundational and recent topics.
result Introduction to Poisson geometry basics and recent developments.
Superconductivity has been the focus of enormous research effort since its discovery more than a century ago. Yet, some features of this unique phenomenon remain poorly understood; prime among these is the connection between superconductivity and chemical/structural properties of materials. To bridge the gap, several m…
Improved defect detection in layered materials using signal separation methods.
problem Challenging defect detection due to strong clutter in layered structures.
method Joint rank and sparsity minimization with an iteratively reweighted nuclear and ℓ1−norm approach, combined with deep learning for parameter optimization. result The proposed approach outperforms conventional methods in terms of accuracy and speed of convergence.
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.
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.
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…
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.
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.
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…
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.
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…
A field theory is constructed in the context of parameterized absolute parallelism geometry. The theory is shown to be a pure gravity one. It is capable of describing the gravitational field and a material distribution in terms of the geometric structure of the geometry used (the parallelization vector fields). Three t…
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.
Study shows how heat leaks from material sets in low diffusivity scenarios.
problem Understanding heat leakage from material sets in low diffusivity limits.
method Generalized leading-order asymptotics for time-dependent diffusion processes.
result Diffusive transport out of a material set is proportional to the surface area of the set boundary.
Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and materials. In particular, the continuous-filter convolutional network SchNet accura…
Optimizes structure topology for ductile and brittle fracture resistance.
problem Minimizing mass while ensuring structural damage and fracture resistance.
method Phase-field approach for modeling fracture, level-set topology optimization.
result Enhanced fracture resistance through two formulations.
Paper proposes active learning for structured output design, improving Gaussian process model predictions.
problem Finding optimal input parameters for achieving desired structured outputs.
method Developed new acquisition functions to minimize prediction error of Gaussian process model, incorporating output correlations.
result Effectiveness demonstrated in synthetic and real data experiments, including materials informatics.
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.
Poisson and symplectic structures discussed in lecture notes.
problem Exploring Poisson and symplectic structures in mathematics.
method Presentation of Poisson and symplectic structures, group actions, moment maps, and phase space reduction.
result Comprehensive review of Poisson and symplectic structures, group actions, and reduction.