Designing a multi-layer optical system with designated optical characteristics is an inverse design problem in which the resulting design is determined by several discrete and continuous parameters. In particular, we consider three design parameters to describe a multi-layer stack: Each layer's dielectric material and thickness as well as the total number of layers. Such a combination of both, discrete and continuous parameters is a challenging optimization problem that often requires a computationally expensive search for an optimal system design. Hence, most methods merely determine the optimal thicknesses of the system's layers. To incorporate layer material and the total number of layers as well, we propose a method that considers the stacking of consecutive layers as parameterized actions in a Markov decision process. We propose an exponentially transformed reward signal that eases policy optimization and adapt a recent variant of Q-learning for inverse design optimization. We demonstrate that our method outperforms human experts and a naive reinforcement learning algorithm concerning the achieved optical characteristics. Moreover, the learned Q-values contain information about the optical properties of multi-layer optical systems, thereby allowing physical interpretation or what-if analysis.

One of the most classical problems in machine learning is how to learn binary trees that split data into useful partitions. From classification/regression via decision trees to hierarchical clustering, binary trees are useful because they (a) are often easy to visualize; (b) make computationally-efficient predictions; and (c) allow for flexible partitioning. Because of this there has been extensive research on how to learn such trees that generally fall into one of three categories: 1. greedy node-by-node optimization; 2. probabilistic relaxations for differentiability; 3. mixed-integer programs (MIP). Each of these have downsides: greedy can myopically choose poor splits, probabilistic relaxations do not have principled ways to prune trees, MIP methods can be slow on large problems and may not generalize. In this work we derive a novel sparse relaxation for binary tree learning. By deriving a new MIP and sparsely relaxing it, our approach is able to learn tree splits and tree pruning using argmin differentiation. We demonstrate how our approach is easily visualizable and is competitive with current tree-based approaches in classification/regression and hierarchical clustering. Source code is available at http://github.com/vzantedeschi/LatentTrees .

The field of adversarial robustness has attracted significant attention in machine learning. Contrary to the common approach of training models that are accurate in average case, it aims at training models that are accurate for worst case inputs, hence it yields more robust and reliable models. Put differently, it tries to prevent an adversary from fooling a model. The study of adversarial robustness is largely focused on $\ell_p-$bounded adversarial perturbations, i.e. modifications of the inputs, bounded in some $\ell_p$ norm. Nevertheless, it has been shown that state-of-the-art models are also vulnerable to other more natural perturbations such as affine transformations, which were already considered in machine learning within data augmentation. This project reviews previous work in spatial robustness methods and proposes evolution strategies as zeroth order optimization algorithms to find the worst affine transforms for each input. The proposed method effectively yields robust models and allows introducing non-parametric adversarial perturbations.

Research challenges encountered across science, engineering, and economics can frequently be formulated as optimization tasks. In chemistry and materials science, recent growth in laboratory digitization and automation has sparked interest in optimization-guided autonomous discovery and closed-loop experimentation. Experiment planning strategies based on off-the-shelf optimization algorithms can be employed in fully autonomous research platforms to achieve desired experimentation goals with the minimum number of trials. However, the experiment planning strategy that is most suitable to a scientific discovery task is a priori unknown while rigorous comparisons of different strategies are highly time and resource demanding. As optimization algorithms are typically benchmarked on low-dimensional synthetic functions, it is unclear how their performance would translate to noisy, higher-dimensional experimental tasks encountered in chemistry and materials science. We introduce Olympus, a software package that provides a consistent and easy-to-use framework for benchmarking optimization algorithms against realistic experiments emulated via probabilistic deep-learning models. Olympus includes a collection of experimentally derived benchmark sets from chemistry and materials science and a suite of experiment planning strategies that can be easily accessed via a user-friendly python interface. Furthermore, Olympus facilitates the integration, testing, and sharing of custom algorithms and user-defined datasets. In brief, Olympus mitigates the barriers associated with benchmarking optimization algorithms on realistic experimental scenarios, promoting data sharing and the creation of a standard framework for evaluating the performance of experiment planning strategies

Machine learning is increasingly used to inform decision-making in sensitive situations where decisions have consequential effects on individuals' lives. In these settings, in addition to requiring models to be accurate and robust, socially relevant values such as fairness, privacy, accountability, and explainability play an important role for the adoption and impact of said technologies. In this work, we focus on algorithmic recourse, which is concerned with providing explanations and recommendations to individuals who are unfavourably treated by automated decision-making systems. We first perform an extensive literature review, and align the efforts of many authors by presenting unified definitions, formulations, and solutions to recourse. Then, we provide an overview of the prospective research directions towards which the community may engage, challenging existing assumptions and making explicit connections to other ethical challenges such as security, privacy, and fairness.

Existing approaches to federated learning suffer from a communication bottleneck as well as convergence issues due to sparse client participation. In this paper we introduce a novel algorithm, called FetchSGD, to overcome these challenges. FetchSGD compresses model updates using a Count Sketch, and then takes advantage of the mergeability of sketches to combine model updates from many workers. A key insight in the design of FetchSGD is that, because the Count Sketch is linear, momentum and error accumulation can both be carried out within the sketch. This allows the algorithm to move momentum and error accumulation from clients to the central aggregator, overcoming the challenges of sparse client participation while still achieving high compression rates and good convergence. We prove that FetchSGD has favorable convergence guarantees, and we demonstrate its empirical effectiveness by training two residual networks and a transformer model.

While Bayesian Optimization (BO) is a very popular method for optimizing expensive black-box functions, it fails to leverage the experience of domain experts. This causes BO to waste function evaluations on bad design choices (e.g., machine learning hyperparameters) that the expert already knows to work poorly. To address this issue, we introduce Prior-guided Bayesian Optimization (PrBO). PrBO allows users to inject their knowledge into the optimization process in the form of priors about which parts of the input space will yield the best performance, rather than BO's standard priors over functions (which are much less intuitive for users). PrBO then combines these priors with BO's standard probabilistic model to form a pseudo-posterior used to select which points to evaluate next. We show that PrBO is around 12x faster than state-of-the-art methods without user priors and 10,000x faster than random search on a common suite of benchmarks, and achieves a new state-of-the-art performance on a real-world hardware design application. We also show that PrBO converges faster even if the user priors are not entirely accurate and that it robustly recovers from misleading priors.

Bayesian optimization (BO) is a sample-efficient global optimization algorithm for black-box functions which are expensive to evaluate. Existing literature on model based optimization in conditional parameter spaces are usually built on trees. In this work, we generalize the additive assumption to tree-structured functions and propose an additive tree-structured covariance function, showing improved sample-efficiency, wider applicability and greater flexibility. Furthermore, by incorporating the structure information of parameter spaces and the additive assumption in the BO loop, we develop a parallel algorithm to optimize the acquisition function and this optimization can be performed in a low dimensional space. We demonstrate our method on an optimization benchmark function, on a neural network compression problem, on pruning pre-trained VGG16 and ResNet50 models as well as on searching activation functions of ResNet20. Experimental results show our approach significantly outperforms the current state of the art for conditional parameter optimization including SMAC, TPE and Jenatton et al. (2017).

We introduce a method that uses low-rank approximations of cross-correlation matrices in mixed continuous and categorical Gaussian Process models. This new method -- called Low-Rank Correlation (LRC) -- offers the ability to flexibly adapt the number of parameters to the problem at hand by choosing an appropriate rank of the approximation. Furthermore, we present a systematic approach of defining test functions that can be used for assessing the accuracy of models or optimization methods that are concerned with both continuous and categorical inputs. We compare LRC to existing approaches of modeling the cross-correlation matrix. It turns out that the new approach performs well in terms of estimation of cross-correlations and response surface prediction. Therefore, LRC is a flexible and useful addition to existing methods, especially for increasing numbers of combinations of levels of the categorical inputs.

We consider the problem of lossy image compression with deep latent variable models. State-of-the-art methods build on hierarchical variational autoencoders (VAEs) and learn inference networks to predict a compressible latent representation of each data point. Drawing on the variational inference perspective on compression, we identify three approximation gaps which limit performance in the conventional approach: (i) an amortization gap, (ii) a discretization gap, and (iii) a marginalization gap. We propose improvements to each of these three shortcomings based on ideas related to iterative inference, stochastic annealing for discrete optimization, and bits-back coding, resulting in the first application of bits-back coding to lossy compression. In our experiments, which include extensive baseline comparisons and ablation studies, we achieve new state-of-the-art performance on lossy image compression using an established VAE architecture, by changing only the inference method.