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.
Explains isometric immersions and their applications.
problem Isometric immersions and their applications in math and physics.
method Historical overview and applications.
result Explains the importance and applications of isometric immersions.
Study handles in 3D shapes, applies to material patterns.
problem Understanding 3D shapes through handlebody decompositions.
method Introduced handlebody decompositions, showed stability, applied to materials.
result Stable equivalence of handlebody decompositions in 3-manifolds.
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.''
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.
The paper develops tensor learning methods exploiting symmetries of tensor functions.
problem Efficiently handling tensors in various scientific contexts.
method Equivariant machine learning architectures exploiting orthogonal, Lorentz, and symplectic symmetries.
result Equivariant models outperform non-equivariant baselines in time series analysis.
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.
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…
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.
Review of automation's role in chemical discoveries.
problem Improving autonomous discovery in chemistry.
method Classification of discovery types, assessment of autonomy, case studies.
result Rapid advancements in automation and machine learning are transforming experimentation and modeling.
Model for material elasticity and plasticity using networks.
problem Understanding the elasticity and plasticity of materials.
method Developed a mathematical model based on networks, defining tension tensor for periodic graphs.
result The model explains elasticity and plasticity through local moves on graphs.
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.
ML4Chem is an open-source machine learning library for chemistry and materials science. It provides an extendable platform to develop and deploy machine learning models and pipelines and is targeted to the non-expert and expert users. ML4Chem follows user-experience design and offers the needed tools to go from data pr…
PCA improves detection of phase transitions in muon spectroscopy data from various materials.
problem Subtle changes in asymmetry function indicate phase transitions, but existing methods require material-specific knowledge.
method Applied unsupervised PCA to muon spectroscopy asymmetry data from multiple materials.
result PCA can recover phase transition indicators and improve detection of material-specific variations.
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…
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.
CGD improves diffusion models' out-of-distribution generalization.
problem Reliable sampling from high-value regions beyond training data.
method Context-guided diffusion (CGD) using unlabeled data and smoothness constraints.
result Substantial performance gains across various diffusion processes.
New method models dewetting of anisotropic particles using numerical techniques.
problem Modeling dewetting dynamics of particles with varying surface energies.
method Level set numerical approach with convolution kernels to handle anisotropic interfacial energies.
result Validated numerical scheme supports merging and splitting of interfaces.
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.
ML PCA detects phase transitions in muon spectroscopy data.
problem Detecting phase transitions in materials using muon spectroscopy data.
method Unsupervised Machine Learning (PCA) applied to asymmetry functions.
result PCA method effectively detects phase transitions in muon spectroscopy experiments.
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…
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.
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…
FCM clustering adapts to persistence diagrams for topological data analysis.
problem Integrating topological data into machine learning workflows.
method Adapting Fuzzy c-Means to persistence diagrams.
result FCM clustering captures topological structure without additional processing.
Geotechnics adopts data-driven methods from materials informatics.
problem Soil complexity and lack of comprehensive data.
method Leveraging deep learning and transfer learning for feature extraction.
result Revolutionary potential of advanced computational tools in geotechnics.
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.
Full Wave Inversion (FWI) imaging scheme has many applications in engineering, geoscience and medical sciences. In this paper, a surrogate deep learning FWI approach is presented to quantify properties of materials using stress waves. Such inverse problems, in general, are ill-posed and nonconvex, especially in cases w…
Gaussian processes model sparse data in astrophysics and chemistry.
problem Scarcity of data in high-energy astrophysics and synthetic chemistry.
method Gaussian processes for uncertainty-aware predictions and inferences.
result GPs enable predictions and model latent emission from black holes and molecules.
Generates random persistence diagrams for data analysis.
problem Generating random persistence diagrams for data analysis.
method Based on pairwise interacting point processes and RJ-MCMC algorithm.
result Demonstrates the efficacy and utility of RPDG in materials science.
Physics-constrained GP predicts material states under shockwave conditions.
problem Predicting material states under extreme shockwave conditions.
method Physics-constrained Gaussian Process regression with Rankine-Hugoniot constraints.
result Reproduces Hugoniot curves with satisfactory accuracy and uncertainty quantification.
Gradient-based training and pruning for radial basis function networks in materials physics.
problem Interpretable and robust machine learning for materials physics problems.
method Gradient-based training and pruning of radial basis function networks with closed-form optimization criteria.
result Pruned models provide compact and interpretable versions of larger models, offering insights into atom-level migration processes.
We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of 12 quantum mechanical properties of 119,487 organic molecules with up to 14 heavy atoms, sampled from the GDB MedChem database. The Alchemy…
Deep learning excels in AI but struggles with causal physics.
problem Deep learning struggles with causal relationships in physical sciences.
method Combining Bayesian methods, physical constraints, and causal models.
result Deep learning can mislead in systems with unclear causal relationships.
New methods for better uncertainty prediction in ML.
problem Insufficient calibration in machine learning regression.
method Conditional calibration with respect to input features (adaptivity).
result Consistency and adaptivity are complementary, and good consistency does not guarantee good adaptivity.
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…
Data science models, although successful in a number of commercial domains, have had limited applicability in scientific problems involving complex physical phenomena. Theory-guided data science (TGDS) is an emerging paradigm that aims to leverage the wealth of scientific knowledge for improving the effectiveness of da…
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 …
Parsimonious neural networks discover interpretable physical laws from data.
problem Discovering interpretable physical laws from data using machine learning.
method Combining neural networks with evolutionary optimization to balance accuracy and parsimony.
result Developed models for classical mechanics and materials melting temperature prediction.
We address a non-unique parameter fitting problem in the context of material science. In particular, we propose to resolve ambiguities in parameter space by augmenting a black-box artificial neural network (ANN) model with two different levels of expert knowledge and benchmark them against a pure black-box model.
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.
Machine learning speeds up quantum chemical calculations of excited states.
problem Accurate quantum chemical calculations of excited states are computationally expensive.
method Employing machine learning to speed up and advance excited-state simulations in various fields.
result Machine learning techniques can significantly reduce computational time for excited-state simulations.
Method detects effects of synthesis parameters on plutonium oxide microstructure.
problem Detecting effects of synthesis parameters on material microstructure.
method Copula theory, high dimensional distribution distances, and permutational statistics.
result Effects of strike order and oxalic acid feed on plutonium oxide microstructure detected.
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.
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…
A key problem in computational material science deals with understanding the effect of material distribution (i.e., microstructure) on material performance. The challenge is to synthesize microstructures, given a finite number of microstructure images, and/or some physical invariances that the microstructure exhibits. …
Gryffin optimizes categorical variables in materials design, leveraging expert knowledge.
problem Optimizing categorical variables in complex design choices like molecule selection.
method Bayesian optimization with smooth approximations to categorical distributions, incorporating expert knowledge.
result Gryffin accelerates discovery of promising molecules and materials, highlighting relevant correlations.
PNNs model aleatoric uncertainty in scientific machine learning with high accuracy.
problem Aleatoric uncertainty in scientific systems with unequal variance.
method Developed a probabilistic distance metric to optimize PNN architecture and used it in material science applications.
result PNNs yield remarkably accurate output mean estimates and high correlation in predicted intervals.