We consider the fundamental learning problem of estimating properties of distributions over large domains. Using a novel piecewise-polynomial approximation technique, we derive the first unified methodology for constructing sample- and time-efficient estimators for all sufficiently smooth, symmetric and non-symmetric, …
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48 results for “Property optimization”
Designing a molecule with desired properties is one of the biggest challenges in drug development, as it requires optimization of chemical compound structures with respect to many complex properties. To augment the compound design process we introduce Mol-CycleGAN - a CycleGAN-based model that generates optimized compo…
BOAT optimizes multiple antibody properties efficiently.
problem Balancing multiple drug-like properties in antibody design.
method Bayesian optimization framework coupling surrogate modeling and genetic algorithm.
result Competitive performance with state-of-the-art multi-objective protein optimization methods.
The paper examines properties of GW optimal transport plans, showing they can be sparse and permutation-supported.
problem Properties of Gromov-Wasserstein optimal transport plans.
method Exploration of sparsity, permutation support, and cyclical monotonicity properties.
result GW optimal plans can be sparse and permutation-supported under certain conditions.
Optimal Dividend and reinsurance strategy of a Property Insurance Company under Catastrophe Riskq-fin.RM
We consider an optimal control problem of a property insurance company with proportional reinsurance strategy. The insurance business brings in catastrophe risk, such as earthquake and flood. The catastrophe risk could be partly reduced by reinsurance. The management of the company controls the reinsurance rate and div…
Enhances BO with expert preferences about abstract properties.
problem Lack of expert knowledge in BO for black-box experimental design.
method Human-AI collaboration to incorporate expert preferences into surrogate modeling.
result Superior performance compared to baselines in synthetic and real-world datasets.
Unified plug-in approach for estimating symmetric properties of distributions efficiently.
problem Estimating symmetric properties of distributions with high accuracy and efficiency.
method Profile-maximum-likelihood (PML) based estimator.
result Achieves theoretical limit for universal symmetric property estimation.
Cubic-regularized Newton's method (CR) is a popular algorithm that guarantees to produce a second-order stationary solution for solving nonconvex optimization problems. However, existing understandings of the convergence rate of CR are conditioned on special types of geometrical properties of the objective function. In…
Bayesian model ranks treatments in multi-response experiments.
problem Identifying the best treatment among competing ideal properties.
method Bayesian approach with Markov Chain Monte Carlo algorithm.
result Reliable inference of treatment ranks in practice.
PPGD solves nonconvex nonsmooth optimization problems without KL property.
problem Nonconvex and nonsmooth optimization problems in statistics and machine learning.
method Projective Proximal Gradient Descent (PPGD) for solving a class of nonconvex and nonsmooth problems.
result PPGD achieves a fast convergence rate of O(1/k^2) for k ≥ k_0.
Meta-learning symbolic default hyperparameters from dataset properties.
problem Empirical hyperparameter optimization is slow and requires manual configuration.
method Evolutionary algorithm to learn symbolic hyperparameter formulas from dataset properties.
result Meta-learning finds viable symbolic defaults for ML algorithms.
The stochastic gradient descent has been widely used for solving composite optimization problems in big data analyses. Many algorithms and convergence properties have been developed. The composite functions were convex primarily and gradually nonconvex composite functions have been adopted to obtain more desirable prop…
Study generalizes property elicitation to imprecise probabilities.
problem Minimizing risk over imprecise probability distributions.
method Maximin risk minimization over a set of imprecise probabilities.
result Conditions for elicitability of IP-properties.
Study uses property elicitation to understand how fairness regularizers affect optimal decisions.
problem Understanding how fairness regularizers change the optimal decision in predictive algorithms.
method Property elicitation to analyze the relationship between loss, regularization, and optimal decision.
result Necessary and sufficient condition for when a property changes with the addition of a regularizer.
Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph generation, whose goal is to discover novel molecules with desired properties such as …
We study online convex optimization under stochastic sub-gradient observation faults, where we introduce adaptive algorithms with minimax optimal regret guarantees. We specifically study scenarios where our sub-gradient observations can be noisy or even completely missing in a stochastic manner. To this end, we propose…
This paper analyzes statistical properties of the Robust Satisficing model.
problem Lack of statistical theory for the Robust Satisficing model.
method Comprehensive analysis of statistical properties, including confidence intervals and generalization error bounds.
result Established two-sided confidence intervals and finite-sample generalization error bounds for the RS optimizer.
New dynamical approach defines symmedian as hyperbolic barycenter.
problem Understanding symmedian properties in hyperbolic geometry.
method Developed a new dynamical coordinatization.
result Symmedian point acts as hyperbolic barycenter.
The paper proposes a method to test properties of the optimal assortment in multinomial logit models.
problem Uncertainty quantification for the optimal assortment in multinomial logit models.
method The paper proposes a novel inferential framework to test properties of the optimal assortment in multinomial logit models, reducing the problem to detecting the sign change point of marginal revenue gaps.
result The asymptotic normality of the marginal revenue gap estimator and the construction of a maximum statistic to detect the sign change point.
This paper optimizes performative risk by focusing on convex properties and developing efficient algorithms.
problem Performative risk, the loss experienced by decision makers, is not optimized by stable models.
method Identifying convex properties of loss function and model-induced distribution shift, developing algorithms for optimization.
result Optimization of performative risk with better sample efficiency than generic methods.
In this paper, we discuss the statistical properties of the optimization methods , including the minimization method and the regularization method, for estimating a sparse parameter from noisy observations in high-dimensional linear regression with either a deterministic or rando…
PropEn uses matching to create a larger dataset for efficient design optimization.
problem Limited data and complex landscapes in scientific applications.
method PropEn uses a matching approach to implicitly guide design without a discriminator.
result PropEn efficiently approximates the gradient of property improvement within the data distribution.
The study addresses biases in evaluating molecular optimization methods and proposes methods to reduce these biases.
problem Biases in in silico evaluation of molecular optimization methods.
method Discussion and empirical investigation of bias reduction methods for predictor misspecification and sample reuse.
result Empirical investigation of bias reduction methods for predictor misspecification and sample reuse.
IH-GAN models cellular structures accurately and improves structural performance.
problem Optimizing variable-density cellular structures with multiscale design challenges.
method Conditional deep generative model (IH-GAN) for property-to-geometry mapping using implicit function parameterization.
result Generates unit cells with high accuracy and improves structural performance.
We systematically investigate the problem of representing Markov chains by families of random maps, and which regularity of these maps can be achieved depending on the properties of the probability measures. Our key idea is to use techniques from optimal transport to select optimal such maps. Optimal transport theory a…
Bayesian Algorithm Execution uses mutual information to infer properties of black-box functions efficiently.
problem Estimating computable properties of expensive black-box functions with limited evaluations.
method Sequentially choosing queries that maximize mutual information with respect to the algorithm's output.
result InfoBAX reduces query counts by up to 500 times compared to the original algorithm.
A new model designs molecules with desired properties.
problem Finding molecules with optimal chemical or biological properties.
method A latent prompt Transformer model with three components: latent vector, molecule generation, and property prediction.
result The model achieves state-of-the-art performance on molecule design tasks.
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.
GeoAdaLer enhances geometric understanding of Adam for stochastic optimization.
problem Understanding geometric principles behind Adam's success in stochastic optimization.
method Introduces GeoAdaLer, an adaptive learning method based on geometric properties.
result Extends interpretability and effectiveness in complex optimization scenarios.
Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing their chemical properties in the meantime. Inspired by the recent progress in deep …
New research extends optimal transport map breakdown properties to general costs.
problem Understanding robustness of optimal transport maps under contamination.
method Analyzing breakdown point of optimal transport maps for general convex costs.
result Breakdown point of optimal transport maps is independent of the cost function.
Flexible framework integrates machine learning and DRO for uncertain parameter prediction.
problem Limited joint observations of uncertain parameters and covariates.
method Wasserstein, sample robust optimization, and phi-divergence-based ambiguity sets.
result Validation of theoretical and practical benefits in limited data scenarios.
We study an optimal execution problem in the presence of market impact where the security price follows a geometric Ornstein-Uhlenbeck process, which implies the mean-reverting property, and show that the optimal strategy is a mixture of initial/terminal block liquidation and gradual intermediate liquidation. The mean-…
This work analyzes the statistical properties of adaptive gradient methods.
problem Lack of understanding of the statistical properties of adaptive gradient methods.
method Theoretical analyses and experiments on the variance of update magnitudes.
result The variance of update magnitudes is an increasing and bounded function of time, not diverging.
This paper explores how to choose scoring rules for estimating properties with parametric assumptions.
problem Indirect elicitation of properties with parametric assumptions.
method Developed a framework for choosing proper scoring rules for indirect elicitation, considering constraints and optimal solutions.
result The optimal estimation of the target property changes monotonically with the increase of each weight, and often setting some weights as zero yields the best configuration.
The rectified flow method is analyzed for its statistical properties.
problem Theoretical support for rectified flow methods is lacking.
method Empirical analysis of rectified flow's statistical properties using regression and density estimation.
result Convergence rates for rectified flow estimators are faster than for nonparametric regression and density estimation.
We apply numerical methods in combination with finite-difference-time-domain (FDTD) simulations to optimize transmission properties of plasmonic mirror color filters using a multi-objective figure of merit over a five-dimensional parameter space by utilizing novel multi-fidelity Gaussian processes approach. We compare …
The performance of a machine learning system is usually evaluated by using i.i.d.\ observations with true labels. However, acquiring ground truth labels is expensive, while obtaining unlabeled samples may be cheaper. Stratified sampling can be beneficial in such settings and can reduce the number of true labels require…
Investigates maps and properties in spaces with negative dimensions and curvature.
problem Existence of transport maps and local-to-global property in spaces with negative dimensions and bounded Ricci curvature.
method Examines metric measure spaces with negative curvature dimensions and applies reduced curvature-dimension conditions.
result Establishes the existence of transport maps and proves the local-to-global property.
An Euler discretization of the Langevin diffusion is known to converge to the global minimizers of certain convex and non-convex optimization problems. We show that this property holds for any suitably smooth diffusion and that different diffusions are suitable for optimizing different classes of convex and non-convex …
Improves drug properties using a novel LLM and reinforcement learning.
problem Optimizing drug properties while retaining chemical stability.
method Structured Policy Optimization (SPO) for fine-tuning a large language model.
result Enhanced drug properties across multiple target objectives.
This thesis tackles Optimal Transport on incomparable spaces, proposing new tools and properties.
problem How to apply Optimal Transport between graphs and structured data in different metric spaces?
method Study of Gromov-Wasserstein distance and development of new Optimal Transport tools.
result Mathematical properties and algorithmic solutions for transport problems on incomparable spaces.
The computational asymptotics of Gaussian variational inference and the Laplace approximationstat.CO
New algorithms improve likelihood of finding global optima in Bayesian inference.
problem Finding global optima in Bayesian inference is difficult due to nonconvexity.
method Developed two algorithms: consistent Laplace approximation (CLA) and consistent stochastic variational inference (CSVI).
result Both CSVI and CLA improve likelihood of obtaining global optima compared to standard methods.
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 analyze critical points of the Sliced Wasserstein Distance for optimization stability.
problem Understanding the behavior of optimization algorithms for models trained with the Sliced Wasserstein Distance.
method Explicit perturbations and critical point analysis of the SW objective.
result Stable critical points of SW cannot concentrate on segments, providing optimization stability.
The paper connects moment maps to the stability of holomorphic fibrations.
problem Stability of holomorphic fibrations.
method Use of moment maps and K-stability criteria.
result Existence of optimal symplectic connections implies stability of fibrations.
Molecular optimization aims to discover novel molecules with desirable properties. Two fundamental challenges are: (i) it is not trivial to generate valid molecules in a controllable way due to hard chemical constraints such as the valency conditions, and (ii) it is often costly to evaluate a property of a novel molecu…
In this paper, we develop a convolutional neural network model to predict the mechanical properties of a two-dimensional checkerboard composite quantitatively. The checkerboard composite possesses two phases, one phase is soft and ductile while the other is stiff and brittle. The ground-truth data used in the training …