ML predicts alloy properties considering chemistry, processing, and data transformations.
problem Designing and predicting alloy properties in high-dimensional design space.
method Physics-informed machine learning with engineered features from chemistry and heat treatment.
result ML models accurately predict alloy properties, including hysteresis in shape memory alloys.
Deep-learning CNN automates Cu alloy grain size evaluation.
problem Automating the evaluation of Cu alloy grain size to reduce labor and improve accuracy.
method Deep-learning convolutional neural network (CNN) for automated image acquisition and processing.
result Achieved 91.1% classification accuracy on Cu alloy sub-images.
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.
The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like strength, toughness, ductility, electrical and electronic properties. Current development of such material systems are hindered by expensive expe…
Bayesian optimization identifies optimal alloy formulations.
problem Accelerated discovery in materials science with autonomous systems.
method Bayesian optimization over problem formulation space.
result Framework converges on optimal alloy formulations.
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.
Study uses AI and ML to predict and optimize corrosion resistance of aluminum alloys.
problem Corrosion resistance of aluminum alloys in marine environments.
method Investigated two ML approaches: direct and inverse, using Random Forest, neural network, and Gaussian Process Regression.
result Gaussian Process Regression with hybrid kernel functions provided superior predictive performance.
High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify order-disorder transitions through efficient simulation and modeling of thermodynamics. I…
HAL accelerates the generation of training sets for accurate interatomic potentials.
problem Generating accurate and transferable interatomic potentials is time-consuming and requires expert input.
method HAL framework using a physically motivated sampler with a biasing term to drive high uncertainty configurations.
result HAL-generated training databases for alloys and polymers predict macroscopic properties with high accuracy.
Model predicts EMF of Ni-Mn-Ga MSMA, improved with GRNN.
problem Predicting the electromotive force (EMF) of Ni-Mn-Ga MSMA under various conditions.
method Developed a new constitutive model for Ni-Mn-Ga single crystals, incorporating magnetic easy axis offset. Used GRNN to enhance model predictions.
result GRNN improves model predictions of EMF, capturing more experimental features.
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…
We first analyze the integrated density of states (IDS) of periodic Schrödinger operators on an amenable covering manifold. A criterion for the continuity of the IDS at a prescribed energy is given along with examples of operators with both continuous and discontinuous IDS'. Subsequently, alloy-type perturbations of th…
Scaling Bayesian optimization to high dimensions is challenging task as the global optimization of high-dimensional acquisition function can be expensive and often infeasible. Existing methods depend either on limited active variables or the additive form of the objective function. We propose a new method for high-dime…
The paper presents a novel approach to direct covariance function learning for Bayesian optimisation, with particular emphasis on experimental design problems where an existing corpus of condensed knowledge is present. The method presented borrows techniques from reproducing kernel Banach space theory (specifically m-k…
The paper explores MMPR to select diverse models for scientific insight.
problem Model selection often fails to bring multiple underlying patterns to light.
method Multi-model penalized regression (MMPR) to acknowledge model uncertainty.
result Different penalty settings can promote either shrinkage or sparsity of coefficients in separate models.
We treat the problem of estimation of orientation parameters whose values are invariant to transformations from a spherical symmetry group. Previous work has shown that any such group-invariant distribution must satisfy a restricted finite mixture representation, which allows the orientation parameter to be estimated u…
This paper considers statistical estimation problems where the probability distribution of the observed random variable is invariant with respect to actions of a finite topological group. It is shown that any such distribution must satisfy a restricted finite mixture representation. When specialized to the case of dist…
Bayesian optimization guided by experimenter intuition and beliefs.
problem Finding optimal functions with experimenter's beliefs incorporated.
method Sequential Subspace Search using Gaussian Process.
result Algorithm converges in sub-linear time with finite effective dimension.
New loss function handles uncertain constraints in CSLO problems.
problem Handling uncertain inequality constraints in CSLO with machine learning predictions.
method Introduces SPO-RC loss and SPO-RC+ surrogate, trains on truncated datasets, corrects bias.
result SPO-RC+ effectively manages constraint uncertainty and improves performance.
This paper introduces the MCML approach for empirically studying the learnability of relational properties that can be expressed in the well-known software design language Alloy. A key novelty of MCML is quantification of the performance of and semantic differences among trained machine learning (ML) models, specifical…
Dual ML approach predicts peak temperatures in AFSD, improving process optimization.
problem Lack of understanding between process parameters and resulting microstructure in AFSD.
method Combines supervised machine learning and physics-informed neural networks.
result Ensemble techniques like gradient boosting outperform other SML methods in predicting peak temperatures.
Efficiently estimates material parameter space with multifidelity Gaussian process modeling.
problem Estimating a region of material parameter space with similar precipitate shapes.
method Multifidelity Gaussian process modeling to reduce computational cost.
result Significant reduction in sampling cost for accurate LER estimation.
New method selects variables for GP regression using sparse projection.
problem Identifying environmental factors affecting metal corrosion.
method Sparse projection of input variables, gradient descent optimization, non-convex marginal likelihood.
result Proposed method outperforms benchmarks in variable selection accuracy.
Proposes a method to handle missing inputs in Bayesian optimization.
problem Missing values in historical data and function evaluations.
method Impute missing values using probability distributions and develop a new acquisition function.
result Improves performance of Bayesian optimization by handling missing inputs effectively.
A novel ensemble classifier improves vibration-based quality monitoring accuracy.
problem Developing high accuracy classification methods for general datasets.
method Dempster-Shafer theory of evidence with three remedies for conflicting evidences.
result The proposed ensemble classifier outperforms state-of-the-art fusion techniques.
Self-supervised learning improves RUL prediction with limited data in fatigue damage prognosis.
problem Limited labelled data for RUL prediction in fatigue damage prognosis.
method Pre-training deep learning models on unlabelled sensor data using self-supervised learning.
result Self-supervised pre-trained models significantly outperform non-pre-trained models in RUL prediction with scarce labelled data.
In conventional chemisorption model, the d-band center theory (augmented sometimes with the upper edge of d-band for imporved accuarcy) plays a central role in predicting adsorption energies and catalytic activity as a function of d-band center of the solid surfaces, but it requires density functional calculations that…
A RL approach optimizes metal AM process parameters for consistent melt pool depth.
problem Optimizing process parameters for metal additive manufacturing to ensure repeatability and control microstructure.
method A Reinforcement Learning (RL) framework based on Q-learning is applied to find optimal laser power and scan velocity combinations.
result The RL framework learns optimal process parameters without prior knowledge, providing a model-free approach.
Support vector regression (SVR) has been widely used to reduce the high computational cost of computer simulation. SVR assumes the input parameters have equal sample sizes, but unequal sample sizes are often encountered in engineering practices. To solve this issue, a new prediction approach based on SVR, namely as hig…
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.
New method finds graphene nanocrystals with reduced DFT calculations.
problem Efficiently discovering materials with desired properties in high-dimensional chemical space.
method Bayesian optimization with neural network kernel to minimize DFT calculations.
result Reduced computational cost by 20% for discovering materials with target properties.