Framework creates fast, interpretable surrogates for stochastic simulators with unbounded randomness.
problem Creating accurate and fast approximations for stochastic simulators with unbounded randomness.
method Probabilistic surrogate networks that retain structure of reference simulators and enable amortized inference.
result Surrogates accurately model stochastic programs with unbounded random variables and significantly speed up inference.
Deep CNN monitors AM quality with high accuracy.
problem Quality control in AM processes.
method Deep Convolutional Neural Network (CNN) model trained and tested online.
result 94% accuracy and 96% specificity in classifying AM quality.
New Bayesian optimization models for efficient material screening.
problem Efficiently screening materials with expensive and cheap tests.
method Flexible multi-test Bayesian optimization models with complex relationships.
result Demonstrated power on synthetic and real data.
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…
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.
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.
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…
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…
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.
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 …
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.
Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i) limited availability of materials data as compared to other fields, (ii) lack of unive…
Normalizing flows improve ptychography reconstruction quality and uncertainty quantification.
problem Challenges in ptychography due to large-scale nonlinear and non-convex inverse problems and photon statistics.
method Use of normalizing flows to model the posterior distribution and quantify reconstruction uncertainty.
result Normalizing flows enable better characterization and uncertainty quantification in ptychography reconstructions.
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…
Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's impressive performance in commercial applications, several unique challenges exist …
TrueLearn uses Bayesian algorithms to match learners with educational resources.
problem Matching lifelong learners to open educational resources efficiently and effectively.
method TrueLearn uses a text ontology and Bayesian strategies to match learners with educational resources based on their background knowledge and material novelty.
result TrueLearn algorithms show promise in building an effective educational recommendation system.
We introduce Bayesian optimization, a technique developed for optimizing time-consuming engineering simulations and for fitting machine learning models on large datasets. Bayesian optimization guides the choice of experiments during materials design and discovery to find good material designs in as few experiments as p…
Simulation and neural network analysis predict fiber laydown in spunbond processes.
problem Predicting fiber laydown quality in spunbond processes.
method Design of experiments, blocked neural network analysis.
result Prediction of fiber laydown characteristics and ranking of influencing effects.
The paper improves experimental design by weighting diversity metrics with quality, leading to more diverse and effective discoveries.
problem Existing experimental design techniques favor exploitation over exploration, leading to local optima and insufficient diversity.
method The paper extends Vendi scores to account for quality and applies them to various experimental design problems.
result Quality-weighted Vendi scores allow for better balance between quality and diversity, resulting in 70%-170% more effective discoveries.
MetaNOR learns common nonlocal kernels for efficient metamaterial modeling.
problem Efficiently modeling wave propagation in new metamaterials.
method Meta-learns a common nonlocal kernel from existing tasks and transfers this knowledge to new tasks with minimal data.
result Substantial improvements in sampling efficiency for new metamaterials.
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.
Despite increasing focus on data publication and discovery in materials science and related fields, the global view of materials data is highly sparse. This sparsity encourages training models on the union of multiple datasets, but simple unions can prove problematic as (ostensibly) equivalent properties may be measure…
One of the grand challenges of deep learning is the requirement to obtain large labeled training data sets. While synthesized data sets can be used to overcome this challenge, it is important that these data sets close the reality gap, i.e., a model trained on synthetic image data is able to generalize to real images. …
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.
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…
CALLISTO generates tests and assesses ML data quality using prediction entropy.
problem Validating ML systems for accuracy and data quality.
method Entropy-based test generation and data quality assessment framework.
result CALLISTO detects up to 20x more errors than traditional methods.
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.
GPR enhances materials discovery by automating parameter space exploration.
problem Automating exploration of large, high-dimensional parameter spaces in materials science.
method Gaussian process regression with inhomogeneous measurement noise and anisotropic kernels.
result Importance and benefits of tuning GPR for materials science experiments.
Paper uses CNN to predict process parameters from molten pool data in WLAM.
problem Achieving high quality in WLAM through real-time process control.
method Proposes a multi-modality CNN architecture to predict process parameters from molten pool sensor data.
result Improved prediction performance of multi-modal CNN compared to uni-modal approach.
Graph Energy Matching improves generation quality for molecular graphs.
problem Discrete energy-based models struggle with efficient and high-quality sampling for graph generation.
method Inspired by transport-map optimization, Graph Energy Matching learns a permutation-invariant potential energy to guide sampling.
result GEM matches or surpasses discrete diffusion baselines on molecular graph benchmarks.
MACE architecture outperforms alternatives in various molecular and materials science tasks.
problem Improving machine learning force fields for diverse molecular and materials science applications.
method Evaluation of MACE architecture on various datasets and tasks, demonstrating data efficiency and excellent performance.
result MACE architecture generally outperforms alternatives across a wide range of systems, including amorphous carbon, universal materials modelling, and organic chemistry.
New test ensures quality of shared data in machine learning.
problem Ensuring quality of external data in machine learning tasks.
method Distribution-free two-sample testing procedures grounded in conformal outlier detection.
result Identifies valuable external data agents for model personalization.
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.
The U.S. water distribution system contains thousands of miles of pipes constructed from different materials, and of various sizes, and age. These pipes suffer from physical, environmental, structural and operational stresses, causing deterioration which eventually leads to their failure. Pipe deterioration results in …
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.
Study tests five popular trading signal families and finds four refuted, one inconclusive, and one not refuted.
problem Testing the viability of five popular trading signal families for generating a positive edge.
method Statistical edge testing, economic viability assessment, and finite-bankroll survival under leverage using exposure-matched benchmarks, stationary-bootstrap confidence intervals, and hierarchical Benjamini-Yekutieli control.
result Four out of five signal families are refuted, one is inconclusive, and one is not refuted.
Test-asset construction affects factor model performance.
problem How test assets are constructed impacts factor model performance.
method Forming characteristic-unsorted random portfolios and varying stock selection, initial weighting, holding, and rebalancing.
result Test-asset construction shifts factor model rankings materially.
Fast and efficient homology algorithms are in demand in the applied sciences for analyzing solid materials and proteins, processing digital imaging data, or pattern classification among others. Recent advances employ discrete Morse theory as a preprocessor. Research in this area has lead to the need to find complicated…
MRI image quality affects statistical and predictive analysis of brain morphology.
problem Impact of MRI image quality on statistical and predictive analysis of brain morphology.
method Systematic testing of image quality on univariate statistics and machine learning classification using three large datasets.
result Low-quality MRI data significantly affects detecting significant sex/gender differences in smaller samples, but not in larger ones.
Wavelet scattering predicts material properties beyond training data.
problem Predict material properties beyond training data.
method Atomic orbital wavelet scattering transform.
result Extrapolation of material properties achieved.
Generative AI improves stock selection by synthesizing features from diverse data sources.
problem Automating feature discovery in stock market data.
method Used large language models with retrieval-augmented generation and structured prompting to synthesize features from various data sources.
result AI-generated features consistently outperform baselines, with Sharpe improvements ranging from 14% to 91%.
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.
Oral Disintegrating Tablets (ODTs) is a novel dosage form that can be dissolved on the tongue within 3min or less especially for geriatric and pediatric patients. Current ODT formulation studies usually rely on the personal experience of pharmaceutical experts and trial-and-error in the laboratory, which is inefficient…
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…
We study a class of backtests for forecast distributions in which the test statistic depends on a spectral transformation that weights exceedance events by a function of the modeled probability level. The weighting scheme is specified by a kernel measure which makes explicit the user's priorities for model performance.…
Derives local energy equation and proves consistency of staggered finite volume schemes for Euler equations.
problem Preserving conservation and consistency in staggered finite volume methods for Euler equations.
method Staggered discretization, material velocity upwinding, internal energy balance with correction term.
result Derives local total energy equation and proves schemes are conservative and consistent.
Reduces test set maintenance effort by 80-100%.
problem Lack of proper and up-to-date test sets in real-world scenarios.
method Simple technique to reduce labeling effort.
result Significant reduction in test set maintenance effort (80-100%).
Olympus benchmarks optimization algorithms for noisy experiments.
problem Benchmarking optimization algorithms on realistic experimental scenarios is challenging.
method Introduces Olympus, a software package for benchmarking optimization algorithms on synthetic experiments.
result Mitigates barriers in benchmarking optimization algorithms on realistic experimental scenarios.