Paper proposes a new method for designing materials using deep learning.
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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…
A new method distills material models from noisy data without prior selection.
Gryffin optimizes categorical variables in materials design, leveraging expert knowledge.
A novel method optimizes variable-stiffness structures for better strength and weight.
Study improves materials discovery for high-entropy alloys using sparse linear models.
Bayesian optimization reduces materials design costs by 10x.
Extracts important peaks from XRD spectra using Attention mechanism.
A new method optimizes material discovery by balancing exploration and exploitation.
The paper develops a method to discover causal relations and predict material laws with uncertainty quantification.
Wavelet scattering predicts material properties beyond training data.
FCM clustering adapts to persistence diagrams for topological data analysis.
Study assesses 'big data' in materials science, highlighting challenges.
MACE architecture outperforms alternatives in various molecular and materials science tasks.
The paper provides an algorithm for the risk estimation when a company selects an outsourcing service provider for innovation product. Calculations are based on expert surveys conducted among customers and among providers of outsourcing. The surveys assessed the degree of materiality of species at risk.
Investigates the use of Information Coefficient as a stock selection model performance measure.
The first step in constructing a machine learning model is defining the features of the data set that can be used for optimal learning. In this work we discuss feature selection methods, which can be used to build better models, as well as achieve model interpretability. We applied these methods in the context of stres…
Unified framework for non-uniform materials evolving over time.
A key phase in the bridge design process is the selection of the structural system. Due to budget and time constraints, engineers typically rely on engineering judgment and prior experience when selecting a structural system, often considering a limited range of design alternatives. The objective of this study was to e…
Active learning selects samples for labeling to build accurate models with minimal labeled data.
Motivated by empirical evidence for rough volatility models, this paper investigates continuous-time mean-variance (MV) portfolio selection under the Volterra Heston model. Due to the non-Markovian and non-semimartingale nature of the model, classic stochastic optimal control frameworks are not directly applicable to t…
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…
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…
Alexandrov spaces are defined via axioms similar to those given by Euclid. The Alexandrov axioms replace certain equalities with inequalities. Depending on the signs of the inequalities, we obtain Alexandrov spaces with curvature bounded above and curvature bounded below. The definitions of the two classes of spaces ar…
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…
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…
Paper proposes a new landmark selection method for kernel ridge regression.
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…
Generative AI improves stock selection by synthesizing features from diverse data sources.
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 …
BEACON optimizes discovery by efficiently finding novel behaviors.
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.,…
Humans are able to accelerate their learning by selecting training materials that are the most informative and at the appropriate level of difficulty. We propose a framework for distributing deep learning in which one set of workers search for the most informative examples in parallel while a single worker updates the …
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.
Study material evolution using groupoids to track intrinsic properties.
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…
Nonsingular estimation of high dimensional covariance matrices is an important step in many statistical procedures like classification, clustering, variable selection an future extraction. After a review of the essential background material, this paper introduces a technique we call slicing for obtaining a nonsingular …
New geometric model explains material evolution in morphogenesis.
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…
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 …