Wind energy is one of the cleanest renewable electricity sources and can help in addressing the challenge of climate change. One of the drawbacks of wind-generated energy is the large space necessary to install a wind farm; this arises from the fact that placing wind turbines in a limited area would hinder their productivity and therefore not be economically convenient. This naturally leads to an optimisation problem, which has three specific challenges: (1) multiple conflicting objectives (2) computationally expensive simulation models and (3) optimisation over design sets instead of design vectors. The first and second challenges can be addressed by using surrogate-assisted e.g.\ Bayesian multi-objective optimisation. However, the traditional Bayesian optimisation cannot be applied as the optimisation function in the problem relies on design sets instead of design vectors. This paper extends the applicability of Bayesian multi-objective optimisation to set based optimisation for solving the wind farm layout problem. We use a set-based kernel in Gaussian process to quantify the correlation between wind farms (with a different number of turbines). The results on the given data set of wind energy and direction clearly show the potential of using set-based Bayesian multi-objective optimisation.

The combinatorial search space presents a significant challenge to learning causality from data. Recently, the problem has been formulated into a continuous optimization framework with an acyclicity constraint, allowing for the exploration of deep generative models to better capture data sample distributions and support the discovery of Directed Acyclic Graphs (DAGs) that faithfully represent the underlying data distribution. However, so far no study has investigated the use of Wasserstein distance for causal structure learning via generative models. This paper proposes a new model named DAG-WGAN, which combines the Wasserstein-based adversarial loss, an auto-encoder architecture together with an acyclicity constraint. DAG-WGAN simultaneously learns causal structures and improves its data generation capability by leveraging the strength from the Wasserstein distance metric. Compared with other models, it scales well and handles both continuous and discrete data. Our experiments have evaluated DAG-WGAN against the state-of-the-art and demonstrated its good performance. Causal discovery involves the process of learning structures of Bayesian Networks (BN) from data.

Optimisation problems often have multiple conflicting objectives that can be computationally and/or financially expensive. Mono-surrogate Bayesian optimisation (BO) is a popular model-based approach for optimising such black-box functions. It combines objective values via scalarisation and builds a Gaussian process (GP) surrogate of the scalarised values. The location which maximises a cheap-to-query acquisition function is chosen as the next location to expensively evaluate. While BO is an effective strategy, the use of GPs is limiting. Their performance decreases as the problem input dimensionality increases, and their computational complexity scales cubically with the amount of data. To address these limitations, we extend previous work on BO by density-ratio estimation (BORE) to the multi-objective setting. BORE links the computation of the probability of improvement acquisition function to that of probabilistic classification. This enables the use of state-of-the-art classifiers in a BO-like framework. In this work we present MBORE: multi-objective Bayesian optimisation by density-ratio estimation, and compare it to BO across a range of synthetic and real-world benchmarks. We find that MBORE performs as well as or better than BO on a wide variety of problems, and that it outperforms BO on high-dimensional and real-world problems.

We introduce HyperMorph, a framework that facilitates efficient hyperparameter tuning in learning-based deformable image registration. Classical registration algorithms perform an iterative pair-wise optimization to compute a deformation field that aligns two images. Recent learning-based approaches leverage large image datasets to learn a function that rapidly estimates a deformation for a given image pair. In both strategies, the accuracy of the resulting spatial correspondences is strongly influenced by the choice of certain hyperparameter values. However, an effective hyperparameter search consumes substantial time and human effort as it often involves training multiple models for different fixed hyperparameter values and may lead to suboptimal registration. We propose an amortized hyperparameter learning strategy to alleviate this burden by learning the impact of hyperparameters on deformation fields. We design a meta network, or hypernetwork, that predicts the parameters of a registration network for input hyperparameters, thereby comprising a single model that generates the optimal deformation field corresponding to given hyperparameter values. This strategy enables fast, high-resolution hyperparameter search at test-time, reducing the inefficiency of traditional approaches while increasing flexibility. We also demonstrate additional benefits of HyperMorph, including enhanced robustness to model initialization and the ability to rapidly identify optimal hyperparameter values specific to a dataset, image contrast, task, or even anatomical region, all without the need to retrain models. We make our code publicly available at http://hypermorph.voxelmorph.net.

Variational quantum algorithms stand at the forefront of simulations on near-term and future fault-tolerant quantum devices. While most variational quantum algorithms involve only continuous optimization variables, the representational power of the variational ansatz can sometimes be significantly enhanced by adding certain discrete optimization variables, as is exemplified by the generalized quantum approximate optimization algorithm (QAOA). However, the hybrid discrete-continuous optimization problem in the generalized QAOA poses a challenge to the optimization. We propose a new algorithm called MCTS-QAOA, which combines a Monte Carlo tree search method with an improved natural policy gradient solver to optimize the discrete and continuous variables in the quantum circuit, respectively. We find that MCTS-QAOA has excellent noise-resilience properties and outperforms prior algorithms in challenging instances of the generalized QAOA.

GPU, the same code needs 5.2 seconds in total while 4.6 seconds Training classical machine learning models typically means are spent in the Cauchy point subroutine. It can be seen solving an optimization problem. Hence, the design and implementation that while all other parts of the L-BFGS-B algorithm can of solvers for training these models has been be parallelized nicely on a GPU, the inherently sequential and still is an active research topic. While the use of GPUs Cauchy point computation does not and instead, dominates is standard in training deep learning models, most solvers the computation time on the GPU; as a result, the L-BFGS-B for classical machine learning problems still target CPUs.

Optimization strategies driven by machine learning, such as Bayesian optimization, are being explored across experimental sciences as an efficient alternative to traditional design of experiment. When combined with automated laboratory hardware and high-performance computing, these strategies enable next-generation platforms for autonomous experimentation. However, the practical application of these approaches is hampered by a lack of flexible software and algorithms tailored to the unique requirements of chemical research. One such aspect is the pervasive presence of constraints in the experimental conditions when optimizing chemical processes or protocols, and in the chemical space that is accessible when designing functional molecules or materials. Although many of these constraints are known a priori, they can be interdependent, non-linear, and result in non-compact optimization domains. In this work, we extend our experiment planning algorithms Phoenics and Gryffin such that they can handle arbitrary known constraints via an intuitive and flexible interface. We benchmark these extended algorithms on continuous and discrete test functions with a diverse set of constraints, demonstrating their flexibility and robustness. In addition, we illustrate their practical utility in two simulated chemical research scenarios: the optimization of the synthesis of o-xylenyl Buckminsterfullerene adducts under constrained flow conditions, and the design of redox active molecules for flow batteries under synthetic accessibility constraints. The tools developed constitute a simple, yet versatile strategy to enable model-based optimization with known experimental constraints, contributing to its applicability as a core component of autonomous platforms for scientific discovery.

Deep Probabilistic Programming (DPP) allows powerful models based on recursive computation to be learned using efficient deep-learning optimization techniques. Additionally, DPP offers a unified perspective, where inference and learning algorithms are treated on a par with models as stochastic programs. Here, we offer a framework for representing and learning flexible PAC-Bayes bounds as stochastic programs using DPP-based methods. In particular, we show that DPP techniques may be leveraged to derive generalization bounds that draw on the compositionality of DPP representations. In turn, the bounds we introduce offer principled training objectives for higher-order probabilistic programs. We offer a definition of a higher-order generalization bound, which naturally encompasses single- and multi-task generalization perspectives (including transfer- and meta-learning) and a novel class of bound based on a learned measure of model complexity. Further, we show how modified forms of all higher-order bounds can be efficiently optimized as objectives for DPP training, using variational techniques. We test our framework using single- and multi-task generalization settings on synthetic and biological data, showing improved performance and generalization prediction using flexible DPP model representations and learned complexity measures.

We show that any memory-constrained, first-order algorithm which minimizes $d$-dimensional, $1$-Lipschitz convex functions over the unit ball to $1/\mathrm{poly}(d)$ accuracy using at most $d^{1.25 - \delta}$ bits of memory must make at least $\tilde{\Omega}(d^{1 + (4/3)\delta})$ first-order queries (for any constant $\delta \in [0, 1/4]$). Consequently, the performance of such memory-constrained algorithms are a polynomial factor worse than the optimal $\tilde{O}(d)$ query bound for this problem obtained by cutting plane methods that use $\tilde{O}(d^2)$ memory. This resolves a COLT 2019 open problem of Woodworth and Srebro.

Black-box variational inference (BBVI) now sees widespread use in machine learning and statistics as a fast yet flexible alternative to Markov chain Monte Carlo methods for approximate Bayesian inference. However, stochastic optimization methods for BBVI remain unreliable and require substantial expertise and hand-tuning to apply effectively. In this paper, we propose Robust, Automated, and Accurate BBVI (RAABBVI), a framework for reliable BBVI optimization. RAABBVI is based on rigorously justified automation techniques, includes just a small number of intuitive tuning parameters, and detects inaccurate estimates of the optimal variational approximation. RAABBVI adaptively decreases the learning rate by detecting convergence of the fixed--learning-rate iterates, then estimates the symmetrized Kullback--Leiber (KL) divergence between the current variational approximation and the optimal one. It also employs a novel optimization termination criterion that enables the user to balance desired accuracy against computational cost by comparing (i) the predicted relative decrease in the symmetrized KL divergence if a smaller learning were used and (ii) the predicted computation required to converge with the smaller learning rate. We validate the robustness and accuracy of RAABBVI through carefully designed simulation studies and on a diverse set of real-world model and data examples.