Pareto Set Learning (PSL) is a promising approach for approximating the entire Pareto front in multi-objective optimization (MOO) problems. However, existing derivative-free PSL methods are often unstable and inefficient, especially for expensive black-box MOO problems where objective function evaluations are costly. In this work, we propose to address the instability and inefficiency of existing PSL methods with a novel controllable PSL method, called Co-PSL. Particularly, Co-PSL consists of two stages: (1) warm-starting Bayesian optimization to obtain quality Gaussian Processes priors and (2) controllable Pareto set learning to accurately acquire a parametric mapping from preferences to the corresponding Pareto solutions. The former is to help stabilize the PSL process and reduce the number of expensive function evaluations. The latter is to support real-time trade-off control between conflicting objectives. Performances across synthesis and real-world MOO problems showcase the effectiveness of our Co-PSL for expensive multi-objective optimization tasks.

The performance of Hamiltonian Monte Carlo simulations crucially depends on both the integration timestep and the number of integration steps. We present an adaptive general-purpose framework to automatically tune such parameters, based on a local loss function which promotes the fast exploration of phase-space. We show that a good correspondence between loss and autocorrelation time can be established, allowing for gradient-based optimization using a fully-differentiable set-up. The loss is constructed in such a way that it also allows for gradient-driven learning of a distribution over the number of integration steps. Our approach is demonstrated for the one-dimensional harmonic oscillator and alanine dipeptide, a small protein common as a test case for simulation methods. Through the application to the harmonic oscillator, we highlight the importance of not using a fixed timestep to avoid a rugged loss surface with many local minima, otherwise trapping the optimization. In the case of alanine dipeptide, by tuning the only free parameter of our loss definition, we find a good correspondence between it and the autocorrelation times, resulting in a $>100$ fold speed up in optimization of simulation parameters compared to a grid-search. For this system, we also extend the integrator to allow for atom-dependent timesteps, providing a further reduction of $25\%$ in autocorrelation times.

Hyperparameter optimization, also known as hyperparameter tuning, is a widely recognized technique for improving model performance. Regrettably, when training private ML models, many practitioners often overlook the privacy risks associated with hyperparameter optimization, which could potentially expose sensitive information about the underlying dataset. Currently, the sole existing approach to allow privacy-preserving hyperparameter optimization is to uniformly and randomly select hyperparameters for a number of runs, subsequently reporting the best-performing hyperparameter. In contrast, in non-private settings, practitioners commonly utilize ``adaptive'' hyperparameter optimization methods such as Gaussian process-based optimization, which select the next candidate based on information gathered from previous outputs. This substantial contrast between private and non-private hyperparameter optimization underscores a critical concern. In our paper, we introduce DP-HyPO, a pioneering framework for ``adaptive'' private hyperparameter optimization, aiming to bridge the gap between private and non-private hyperparameter optimization. To accomplish this, we provide a comprehensive differential privacy analysis of our framework. Furthermore, we empirically demonstrate the effectiveness of DP-HyPO on a diverse set of real-world datasets.

Counterfactuals can offer valuable insights by answering what would have been observed under altered circumstances, conditional on a factual observation. Whereas the classical interventional interpretation of counterfactuals has been studied extensively, backtracking constitutes a less studied alternative the backtracking principle has emerged as an alternative philosophy where all causal laws are kept intact. In the present work, we introduce a practical method for computing backtracking counterfactuals in structural causal models that consist of deep generative components. To this end, we impose conditions on the structural assignments that enable the generation of counterfactuals by solving a tractable constrained optimization problem in the structured latent space of a causal model. Our formulation also facilitates a comparison with methods in the field of counterfactual explanations. Compared to these, our method represents a versatile, modular and causally compliant alternative. We demonstrate these properties experimentally on a modified version of MNIST and CelebA.

Surrogate-assisted evolutionary algorithms have been widely developed to solve complex and computationally expensive multi-objective optimization problems in recent years. However, when dealing with high-dimensional optimization problems, the performance of these surrogate-assisted multi-objective evolutionary algorithms deteriorate drastically. In this work, a novel Classifier-assisted rank-based learning and Local Model based multi-objective Evolutionary Algorithm (CLMEA) is proposed for high-dimensional expensive multi-objective optimization problems. The proposed algorithm consists of three parts: classifier-assisted rank-based learning, hypervolume-based non-dominated search, and local search in the relatively sparse objective space. Specifically, a probabilistic neural network is built as classifier to divide the offspring into a number of ranks. The offspring in different ranks uses rank-based learning strategy to generate more promising and informative candidates for real function evaluations. Then, radial basis function networks are built as surrogates to approximate the objective functions. After searching non-dominated solutions assisted by the surrogate model, the candidates with higher hypervolume improvement are selected for real evaluations. Subsequently, in order to maintain the diversity of solutions, the most uncertain sample point from the non-dominated solutions measured by the crowding distance is selected as the guided parent to further infill in the uncertain region of the front. The experimental results of benchmark problems and a real-world application on geothermal reservoir heat extraction optimization demonstrate that the proposed algorithm shows superior performance compared with the state-of-the-art surrogate-assisted multi-objective evolutionary algorithms. The source code for this work is available at https://github.com/JellyChen7/CLMEA.

In this paper we propose DKIBO, a Bayesian optimization (BO) algorithm that accommodates domain knowledge to tune exploration in the search space. Bayesian optimization has recently emerged as a sample-efficient optimizer for many intractable scientific problems. While various existing BO frameworks allow the input of prior beliefs to accelerate the search by narrowing down the space, incorporating such knowledge is not always straightforward and can often introduce bias and lead to poor performance. Here we propose a simple approach to incorporate structural knowledge in the acquisition function by utilizing an additional deterministic surrogate model to enrich the approximation power of the Gaussian process. This is suitably chosen according to structural information of the problem at hand and acts a corrective term towards a better-informed sampling. We empirically demonstrate the practical utility of the proposed method by successfully injecting domain knowledge in a materials design task. We further validate our method's performance on different experimental settings and ablation analyses.

The Elo algorithm, renowned for its simplicity, is widely used for rating in sports tournaments and other applications. However, despite its widespread use, a detailed understanding of the convergence characteristics of the Elo algorithm is still lacking. Aiming to fill this gap, this paper presents a comprehensive (stochastic) analysis of the Elo algorithm, considering round-robin tournaments. Specifically, analytical expressions are derived describing the evolution of the skills and performance metrics. Then, taking into account the relationship between the behavior of the algorithm and the step-size value, which is a hyperparameter that can be controlled, design guidelines and discussions about the performance of the algorithm are provided. Experimental results are shown confirming the accuracy of the analysis and illustrating the applicability of the theoretical findings using real-world data obtained from SuperLega, the Italian volleyball league.

Constrained optimization of the parameters of a simulator plays a crucial role in a design process. These problems become challenging when the simulator is stochastic, computationally expensive, and the parameter space is high-dimensional. One can efficiently perform optimization only by utilizing the gradient with respect to the parameters, but these gradients are unavailable in many legacy, black-box codes. We introduce the algorithm Scout-Nd (Stochastic Constrained Optimization for N dimensions) to tackle the issues mentioned earlier by efficiently estimating the gradient, reducing the noise of the gradient estimator, and applying multi-fidelity schemes to further reduce computational effort. We validate our approach on standard benchmarks, demonstrating its effectiveness in optimizing parameters highlighting better performance compared to existing methods.

The convergence of deterministic policy gradient under the Hadamard parameterization is studied in the tabular setting and the linear convergence of the algorithm is established. To this end, we first show that the error decreases at an $O(\frac{1}{k})$ rate for all the iterations. Based on this result, we further show that the algorithm has a faster local linear convergence rate after $k_0$ iterations, where $k_0$ is a constant that only depends on the MDP problem and the initialization. To show the local linear convergence of the algorithm, we have indeed established the contraction of the sub-optimal probability $b_s^k$ (i.e., the probability of the output policy $\pi^k$ on non-optimal actions) when $k\ge k_0$.

In consequential domains, it is often impossible to compel individuals to take treatment, so that optimal policy rules are merely suggestions in the presence of human non-adherence to treatment recommendations. In these same domains, there may be heterogeneity both in who responds in taking-up treatment, and heterogeneity in treatment efficacy. While optimal treatment rules can maximize causal outcomes across the population, access parity constraints or other fairness considerations can be relevant in the case of encouragement. For example, in social services, a persistent puzzle is the gap in take-up of beneficial services among those who may benefit from them the most. When in addition the decision-maker has distributional preferences over both access and average outcomes, the optimal decision rule changes. We study causal identification, statistical variance-reduced estimation, and robust estimation of optimal treatment rules, including under potential violations of positivity. We consider fairness constraints such as demographic parity in treatment take-up, and other constraints, via constrained optimization. Our framework can be extended to handle algorithmic recommendations under an often-reasonable covariate-conditional exclusion restriction, using our robustness checks for lack of positivity in the recommendation. We develop a two-stage algorithm for solving over parametrized policy classes under general constraints to obtain variance-sensitive regret bounds. We illustrate the methods in two case studies based on data from randomized encouragement to enroll in insurance and from pretrial supervised release with electronic monitoring.