MO-PaDGAN generates diverse, high-performance designs with multiple metrics.
problem Challenges in generating diverse, high-performance designs with multiple metrics.
method MO-PaDGAN uses a new Determinantal Point Processes based loss function for probabilistic modeling of diversity and performances.
result MO-PaDGAN expands the design space towards high-performance regions and generates new designs with high diversity and performances.
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.
PaDGAN generates diverse, high-quality designs with improved performance.
problem Lack of diversity and performance improvement in generated designs.
method Integrates Determinantal Point Processes for diversity and quality, using GAN framework.
result PaDGAN generates higher quality designs with better diversity and without mode collapse.
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.
New method uses neural networks to optimize experimental designs for complex models.
problem Designing experiments for complex, intractable models with high computational cost.
method Neural mutual information estimation for mutual information maximization.
result Optimal experimental designs and posterior inference can be jointly determined.
iDAD uses neural networks to quickly adapt experiments without likelihoods.
problem Performing adaptive experiments in real-time with implicit models.
method iDAD learns a design policy network upfront to make quick design decisions.
result iDAD can make design decisions in milliseconds, unlike traditional BOED approaches.
Develops a prediction method based on sampling design.
problem Creating accurate individual predictions.
method Design-based approach using expected cross-validation results.
result Valid inference of unobserved prediction errors defined with respect to sampling design.
vsOED optimizes experiment design with reinforcement learning for Bayesian models.
problem Optimizing the sequence of experiments in Bayesian models for efficient data collection.
method Reinforcement learning with variational posterior approximations to optimize design policy.
result vsOED achieves superior sample efficiency compared to existing methods.
Researchers use active subspaces to quantify uncertainty in deep generative models for molecular design.
problem Uncertainty quantification in deep generative models for molecular design due to high parameter space.
method Leveraging active subspaces to approximate posterior distribution over low-dimensional parameters.
result The proposed UQ scheme effectively estimates epistemic uncertainty in high-dimensional parameter space without altering model architecture.
The study examines how experimental design choices affect machine learning model performance.
problem Lack of guidelines on choosing experimental designs and machine learning models.
method 12 experimental designs, 7 families of predictive models, 7 test functions, 8 noise settings.
result Guidelines for practical applications of DOE and ML are provided.
Efficient deep learning computing requires algorithm and hardware co-design to enable specialization: we usually need to change the algorithm to reduce memory footprint and improve energy efficiency. However, the extra degree of freedom from the algorithm makes the design space much larger: it's not only about designin…
SketchGraphs dataset aids in modeling CAD designs.
problem Training models to reason about CAD designs efficiently.
method Collection of 15 million sketches with geometric constraint graphs.
result Demonstrated use cases for generative modeling and conditional generation.
MO-PaDGAN improves multi-objective optimization by generating diverse and high-performing designs.
problem Challenges in parameterizing engineering designs for multi-objective optimization.
method MO-PaDGAN uses a generative adversarial network with a Determinantal Point Processes loss function to address these challenges.
result MO-PaDGAN generates designs with improved performance and coverage, even surpassing training data.
Unified framework for robust A/B testing under model misspecification.
problem Improving sample efficiency in A/B testing with model misspecification.
method Unified framework for contextual bandit and dynamic settings, proving worst-case mean squared error bounds.
result Empirically validated approach using synthetic and real-world datasets.
Aesthetics are critically important to market acceptance. In the automotive industry, an improved aesthetic design can boost sales by 30% or more. Firms invest heavily in designing and testing aesthetics. A single automotive "theme clinic" can cost over $100,000, and hundreds are conducted annually. We propose a model …
Design of experiments improves validation of biomolecular networks.
problem Efficiently validate non-machine learning designed biomolecular networks.
method Use Gaussian processes and Bayesian optimization to select experimental points.
result Developed a stopping criterion based on discrepancy metric and uncertainty.
VSD efficiently learns conditional distributions for combinatorial designs.
problem Learning conditional distributions for rare combinatorial designs.
method Variational Search Distributions (VSD) using variational inference.
result VSD outperforms existing methods on real sequence-design problems.
MCD automates counterfactual design searches for multi-modal tasks.
problem Designing for multi-objective goals and complex constraints.
method Model-agnostic counterfactual search method for multi-modal design modifications.
result MCD streamlines and automates counterfactual search, recommending effective design modifications.
Optimizes experimental designs for intractable models using mutual information bounds.
problem Finding optimal experimental designs for models with intractable data-generating distributions.
method Maximizes mutual information lower bounds parametrized by neural networks, updating network parameters and designs simultaneously.
result Framework enables experimental design for various tasks including parameter estimation and model discrimination.
Study uses machine learning to optimize seismic design parameters.
problem Optimizing seismic design parameters for performance-based design.
method Implementing explainable machine learning models to map design variables and performance metrics, integrated into a genetic optimization algorithm.
result Highly accurate surrogate models (R2> 90%) across diverse building types and hazards, identifying optimal member properties.
Dataset of 4500 bicycle designs aids in design analysis and synthesis.
problem Identify gaps in bicycle market and design space, classify bicycles, synthesize new designs.
method Processed dataset, unsupervised dimensionality reduction, supervised classification, machine learning synthesis.
result Identified design parameters and factors influencing bicycle classification.
We propose a new low-cost machine-learning-based methodology which assists designers in reducing the gap between the problem and the solution in the design process. Our work applies reinforcement learning (RL) to find the optimal task-oriented design solution through the construction of the design action for each task.…
Generative systems have a significant potential to synthesize innovative design alternatives. Still, most of the common systems that have been adopted in design require the designer to explicitly define the specifications of the procedures and in some cases the design space. In contrast, a generative system could poten…
Selecting input variables or design points for statistical models has been of great interest in adaptive design and active learning. Motivated by two scientific examples, this paper presents a strategy of selecting the design points for a regression model when the underlying regression function is discontinuous. The fi…
Improves BED scalability for implicit models.
problem Designing experiments for implicit models with intractable data distributions.
method Hybrid gradient approach combining variational MI estimator, ES, and SGA.
result Significantly improves scalability of BED for implicit models.
Bayesian sOED uses PG reinforcement learning for efficient experiment design.
problem Optimizing sequential experiments for nonlinear models with limited data.
method Formulated as POMDP, solved via PG methods with neural network parameterization.
result Demonstrated advantages over batch and greedy designs in contaminant source inversion.
Paper uses diffusion models to design electric aircraft quickly.
problem Designing electric aircraft efficiently and accurately.
method Simulation-based inference with hierarchical diffusion models.
result Rediscovers known aircraft design trends and laws.
New method steers protein design towards desired properties.
problem Challenges in designing proteins with specific structures and properties.
method Feynman-Kac framework applied to RFdiffusion models with guiding potentials.
result Significant improvement in predicted interface energetics and binder designability.
We address the problem of synthetic gene design using Bayesian optimization. The main issue when designing a gene is that the design space is defined in terms of long strings of characters of different lengths, which renders the optimization intractable. We propose a three-step approach to deal with this issue. First, …
New definition of interpretability makes model design more actionable.
problem Current definitions of interpretability are not actionable and inform users poorly.
method Proposes a new definition of interpretability that is general, simple, and actionable.
result New definition reveals necessary properties for designing interpretable models.
Enhances inverse design optimization with machine learning and reduced fidelity simulations.
problem Limited compute resources in inverse design optimization.
method Synergy of multi-fidelity simulations, machine learning, and search space reduction.
result Significant computational resource savings and improved optimization performance.
GoBOED optimizes experiments for specific decision-making objectives, improving downstream outcomes.
problem Reducing parameter uncertainty does not always improve decision-making in critical settings.
method Combines variational posterior surrogate and differentiable convex decision layer for gradient-based design optimization.
result GoBOED identifies designs that better align with specific decision objectives and reveals wider optimal design windows.
GBS uses machine learning to design products based on consumer preferences.
problem Designing products to meet consumer preferences.
method GBS is a discrete choice experiment that uses machine learning to adaptively construct paired comparison questions.
result GBS outperforms existing methods in accuracy and sample efficiency.
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.
The paper optimizes designs for distinguishing between Gaussian process models.
problem Discriminating between two Gaussian process models.
method Sequential and static design criteria, including Kullback Leibler divergences and log-likelihood ratios.
result Necessary conditions for optimal design measures are provided.
A new method for experimental design focuses on predicting downstream quantities of interest.
problem Designs that maximize parameter learning may not maximize downstream quantity prediction.
method Likelihood-free goal-oriented optimal experimental design (LF-GO-OED) using ABC density ratio estimation.
result LF-GO-OED maximizes the expected information gain for downstream quantities.
Novel neural architecture improves Bayesian experimental design efficiency.
problem Intractable evaluation of expected information gain (EIG) in Bayesian optimal experimental design.
method Develops a neural architecture that optimizes a single variational model for estimating EIG across many designs, using a lower bound for computational efficiency.
result Significantly improves accuracy in Bayesian experimental design with better sample efficiency.
This research optimizes plate structures to reduce vibrations in vehicles and aircraft.
problem Minimizing structural vibrations in engineering systems for improved passenger comfort.
method Guided flow matching design optimization integrating generative flow matching and surrogate model.
result Generated plate designs with reduced vibrations compared to random search and other methods.
The design of the nanostructures that are used in the field of nano-photonics has remained complex, very often relying on the intuition and expertise of the designer, ultimately limiting the reach and penetration of this groundbreaking approach. Recently, there has been an increasing number of studies suggesting to app…
Adapts MBDOE for real-time parameter estimation in complex systems.
problem Costly posterior inference and design optimization in nonlinear systems.
method Combines DAD with differentiable mechanistic models for real-time parameter estimation.
result Demonstrated on four systems, including a DC motor.
REMAL: Residual Equilibrium Manifold Active Learning for Surrogate-Based Multidisciplinary Design Analysis
problem Multidisciplinary design analysis of coupled engineering systems requires solving equilibrium states where all disciplinary coupling variables are consistent.
method Residual manifold surrogate modeling framework for coupled systems.
result REMAL learns a surrogate model of the joint residual manifold via multitask Gaussian process models.
The paper proposes a method to reliably select design algorithms for machine learning-guided design tasks.
problem Choosing the right design algorithm for machine learning-guided design tasks.
method Combining designs' predicted property values with held-out labeled data to reliably forecast characteristics of the label distributions produced by different design algorithms.
result The method is guaranteed to return design algorithms that yield successful label distributions.
Generative model designs highly designable proteins using geometric algebra.
problem Creating proteins with diverse and statistically accurate secondary structures.
method Introduced a geometric algebra flow matching model (FrameFlow) with Clifford Frame Attention (CFA) for protein backbone design.
result Achieved high designability, diversity, and novelty in protein backbone sampling.
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…
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…
We use deep reinforcement learning to optimize experimental designs efficiently.
problem Optimizing sequential experimental designs with limited exploration and black-box models.
method Reduced the optimal design problem to an MDP and solved it with deep reinforcement learning.
result Our approach achieves state-of-the-art performance on both continuous and discrete design spaces.
Expands Bayesian experiment design framework to account for model discrepancies.
problem Model misspecification in Bayesian optimal experiment design.
method Introduces Expected General Information Gain and Expected Discriminatory Information criteria.
result Demonstrates improved robustness and detection capabilities in experiment design.
BoGA combines evolutionary search with Bayesian optimization for efficient protein design.
problem Designing novel proteins with specific characteristics is challenging due to sequence space complexity.
method BoGA integrates a genetic algorithm with Bayesian optimization to efficiently explore sequence space.
result BoGA accelerates discovery of high-confidence binders for diverse protein design objectives.