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.
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.
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…
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…
Computer model calibration typically operates by choosing parameter values in a computer model so that the model output faithfully predicts reality. By using performance targets in place of observed data, we show that calibration techniques can be repurposed to wed engineering and material design, two processes that ar…
Bayesian optimization reduces materials design costs by 10x.
problem Expensive materials design search space with mixed variables.
method Uncertainty-aware machine learning models for mixed numerical and categorical variables.
result Frequentist and Bayesian models perform differently in mixed-variable BO.
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…
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…
New method for mixed-variable GSA improves material design efficiency.
problem Designing materials with both quantitative and qualitative variables.
method Integrates LVGP with Sobol' analysis for mixed-variable GSA.
result Accelerates exploration of novel MOF candidates in combinatorial design spaces.
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…
Paper optimizes material microstructures with limited data using probabilistic methods.
problem Optimizing material properties with uncertain process-structure-property links.
method Flexible probabilistic formulation, data-driven surrogate, active learning.
result Significant improvement in accuracy with small training data.
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.
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.
RG-VFM extends VFM to curved manifolds for better material and protein design.
problem Designing materials and proteins on curved manifolds.
method Riemannian Gaussian Variational Flow Matching (RG-VFM) for generative modeling on manifolds.
result RG-VFM more effectively captures manifold structure and improves performance.
The discovery of processes for the synthesis of new materials involves many decisions about process design, operation, and material properties. Experimentation is crucial but as complexity increases, exploration of variables can become impractical using traditional combinatorial approaches. We describe an iterative met…
We enhance autonomous materials research with problem-aware models.
problem Complex decision-making in autonomous materials.
method Bayesian framework, machine learning, physics-based models, operational considerations.
result Improved models reflect problem-specific structure.
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…
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.
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.
FlowLLM uses LLMs and flow matching to efficiently generate novel materials.
problem Challenging material discovery due to vast chemical space.
method Combines LLMs and Riemannian flow matching to design novel crystalline materials.
result Significantly increases generation rate of stable materials and unique crystals.
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 …
New algorithm improves materials discovery using max K-Armed Bandit.
problem Maximizing material breakthroughs in materials discovery.
method Proposed a search algorithm based on max K-Armed Bandit (MKB) for materials discovery.
result Stable performance in late search stages, outperforming other bandit algorithms.
Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural la…
Scalable GP model tackles big data, categorical factors, and multiple responses.
problem Handling big datasets, categorical inputs, and multiple responses in Gaussian processes.
method Latent variable Gaussian process (LVGP) with variational inference for scalability and interpretability.
result The method scales well for large datasets and outperforms state-of-the-art methods.
A neural network and evolutionary algorithm framework designs nonlinear optical molecules.
problem Designing efficient nonlinear optical materials.
method Multi-stage Bayesian neural network (msBNN) and corrected Lewis-mode group contribution method (cLGC) combined with evolutionary algorithm (EA).
result Accurately and efficiently designs molecules with different optical properties using a small data set.
New method refines model predictions as design evolves.
problem Designing objects with desired properties using data-driven methods.
method Formalized as a game, developed autofocusing strategy for model retraining.
result Autofocusing improves model predictions in design space.
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.
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.
Paper proposes a holistic optimization for civil structures considering uncertainties.
problem Designing civil structures requires integration of material and structural design.
method Holistic optimization combining concrete mixture design and structural simulations.
result Inverted workflow allows consideration of new mixtures and uncertainties.
Paper tackles robust prediction of nuclear reactor materials under scarce data.
problem Challenges of data scarcity and uncertainty in nuclear reactor design.
method Meta-learning approach informed by uncertainty and prior knowledge.
result Achieves superior performance in rupture life prediction.
Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovation usually rely on expensive and incremental strategies to optimize properties from molecular structures. On the other hand, inverse approa…
Microscopic (pore-scale) properties of porous media affect and often determine their macroscopic (continuum- or Darcy-scale) counterparts. Understanding the relationship between processes on these two scales is essential to both the derivation of macroscopic models of, e.g., transport phenomena in natural porous media,…
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…
A new method optimizes material discovery by balancing exploration and exploitation.
problem Substantial experimental costs and lengthy development periods in material discovery.
method Threshold-Driven UCB-EI Bayesian Optimization (TDUE-BO) method.
result TDUE-BO significantly outperforms traditional BO methods in material discovery.
Paper proposes active learning for structured output design, improving Gaussian process model predictions.
problem Finding optimal input parameters for achieving desired structured outputs.
method Developed new acquisition functions to minimize prediction error of Gaussian process model, incorporating output correlations.
result Effectiveness demonstrated in synthetic and real data experiments, including materials informatics.
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. …
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.
Optimizes PCB stack-up design for high-speed circuits.
problem Efficiently optimize many parameters in PCB stack-up design.
method Parallel and intelligent Bayesian optimization for stripline design.
result Improves accuracy and efficiency of PCB stack-up optimization.
Future advancement of engineering applications is dependent on design of novel materials with desired properties. Enormous size of known chemical space necessitates use of automated high throughput screening to search the desired material. The high throughput screening uses quantum chemistry calculations to predict mat…
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…
Deep RL optimizes processing paths to desired material structures.
problem Optimizing processing paths to achieve desired material properties.
method Deep reinforcement learning guided by structure representations and reward signals.
result Algorithm learns to find optimal paths to target structures in material space.
Deep learning models enhance engineering design automation.
problem Design optimization and customization across various industries.
method Leveraging deep neural networks, GANs, VAEs, and DRL for design synthesis.
result Recent advances in DGMs show promise in structural optimization, materials design, and shape synthesis.
ML4Chem offers a user-friendly platform for developing and deploying machine learning models in chemistry.
problem Developing and deploying machine learning models in chemistry and materials science.
method User-experience design, six core building blocks: data, featurization, models, model optimization, inference, and visualization.
result Ease of use and functionality of the atomistic module for neural networks and kernel ridge regression.
A neural network speeds up bond-associated peridynamics simulations.
problem High computational costs in bond-associated peridynamics.
method Message-passing neural network (MPNN) for bond-associated peridynamic material correspondence formulation.
result Significantly reduces computation time via GPU acceleration.
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.
BEACON optimizes discovery by efficiently finding novel behaviors.
problem Discovering diverse system behaviors without a scalar objective.
method Bayesian optimization inspired strategy using multi-output Gaussian processes.
result BEACON discovers broader sets of distinct behaviors than competing methods.
Paper introduces ML tools for guided wave behaviour in composite materials.
problem Difficult assessment of guided wave behaviour in complex materials.
method Data-driven model using Gaussian processes with physical constraints.
result Structured machine learning models offer advantages like extrapolation and physical interpretation.
New method improves multi-fidelity Bayesian optimization by accounting for local correlations and varying noise.
problem Existing multi-fidelity Bayesian optimization methods assume global correlation and constant noise, which limits performance.
method Proposes an MF emulation method that learns noise models for each data source and leverages locally correlated LF sources.
result Improves performance of multi-fidelity Bayesian optimization by accounting for local correlations and varying noise.