arXiv research

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…

Paper introduces ML tools for guided wave behaviour in composite materials.

Materials discovery is crucial for making scientific advances in many domains. Collections of data from experiments and first-principle computations have spurred interest in applying machine learning methods to create predictive models capable of mapping from composition and crystal structures to materials properties. …

FlowMM models stable crystal structures efficiently.

Materials design can be cast as an optimization problem with the goal of achieving desired properties, by varying material composition, microstructure morphology, and processing conditions. Existence of both qualitative and quantitative material design variables leads to disjointed regions in property space, making the…

Study uses AI and ML to predict and optimize corrosion resistance of aluminum alloys.

Bayesian neural networks predict stress fields and uncertainty in materials.

Gemini uses inexpensive measurements to correct biases in expensive property evaluations.

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…

Model predicts composite structures assembly quality with input uncertainty.

CRYSPNet predicts crystal structures from chemical compositions.

Analyzing large X-ray diffraction (XRD) datasets is a key step in high-throughput mapping of the compositional phase diagrams of combinatorial materials libraries. Optimizing and automating this task can help accelerate the process of discovery of materials with novel and desirable properties. Here, we report a new met…

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…

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…

Study uses Bayesian Optimization to analyze noise effects in materials research.

Study improves materials discovery for high-entropy alloys using sparse linear models.

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…

PNNs model aleatoric uncertainty in scientific machine learning with high accuracy.

Study on evolving interfaces with complex curvature and density effects.

A registration-free framework monitors shape and color in 4D point clouds.

Localizing targets of interest in a given hyperspectral (HS) image has applications ranging from remote sensing to surveillance. This task of target detection leverages the fact that each material/object possesses its own characteristic spectral response, depending upon its composition. As $\textit{signatures}$ of diff…

An innovative physics-guided learning algorithm for predicting the mechanical response of materials and structures is proposed in this paper. The key concept of the proposed study is based on the fact that physics models are governed by Partial Differential Equation (PDE), and its loading/ response mapping can be solve…

This work models variability in composite blades' vibrations.

We consider the task of localizing targets of interest in a hyperspectral (HS) image based on their spectral signature(s), by posing the problem as two distinct convex demixing task(s). With applications ranging from remote sensing to surveillance, this task of target detection leverages the fact that each material/obj…

We present a framework for automatically structuring and training fast, approximate, deep neural surrogates of stochastic simulators. Unlike traditional approaches to surrogate modeling, our surrogates retain the interpretable structure and control flow of the reference simulator. Our surrogates target stochastic simul…

Bayesian optimisation is a sample-efficient search methodology that holds great promise for accelerating drug and materials discovery programs. A frequently-overlooked modelling consideration in Bayesian optimisation strategies however, is the representation of heteroscedastic aleatoric uncertainty. In many practical a…

Gaussian processes model sparse data in astrophysics and chemistry.

Unified framework for non-uniform materials evolving over time.

New method avoids failures in physics-constrained systems using active learning.

Paper proposes a new method for designing materials using deep learning.

A groupoid $Ω\left( \mathcal{B} \right)$ called material groupoid is naturally associated to any simple body $\mathcal{B}$. 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…

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 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…

Stochastic blockmodels and variants thereof are among the most widely used approaches to community detection for social networks and relational data. A stochastic blockmodel partitions the nodes of a network into disjoint sets, called communities. The approach is inherently related to clustering with mixture models; an…

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…

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…

New algorithm improves materials discovery using max K-Armed Bandit.

The paper introduces new uniformity and homogeneity concepts for Cosserat media.

FlowLLM uses LLMs and flow matching to efficiently generate novel materials.

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…

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 …

Graph Energy Matching improves generation quality for molecular graphs.

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.,…

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…

Method reveals dissimilarity in alloys' Curie temperatures.

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.