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We introduce and demonstrate a semi-empirical procedure for determining approximate objective functions suitable for optimizing arbitrarily parameterized proposal distributions in MCMC methods. Our proposed Ab Initio objective functions consist of the weighted combination of functions following constraints on their global optima and of coordinate invariance that we argue should be upheld by general measures of MCMC efficiency for use in proposal optimization. The coefficients of Ab Initio objective functions are determined so as to recover the optimal MCMC behavior prescribed by established theoretical analysis for chosen reference problems. Our experimental results demonstrate that Ab Initio objective functions maintain favorable performance and preferable optimization behavior compared to existing objective functions for MCMC optimization when optimizing highly expressive proposal distributions. We argue that Ab Initio objective functions are sufficiently robust to enable the confident optimization of MCMC proposal distributions parameterized by deep generative networks that extend beyond the traditional limitations of individual MCMC schemes.
We develop parallel predictive entropy search (PPES), a novel algorithm for Bayesian optimization of expensive black-box objective functions. At each iteration, PPES aims to select a batch of points which will maximize the information gain about the global maximizer of the objective. Well known strategies exist for suggesting a single evaluation point based on previous observations, while far fewer are known for selecting batches of points to evaluate in parallel. The few batch selection schemes that have been studied all resort to greedy methods to compute an optimal batch. To the best of our knowledge, PPES is the first non-greedy batch Bayesian optimization strategy. We demonstrate the benefit of this approach in optimization performance on both synthetic and real world applications, including problems in machine learning, rocket science and robotics.
Multi-objective optimization (MOO) is a prevalent challenge for Deep Learning, however, there exists no scalable MOO solution for truly deep neural networks. Prior work either demand optimizing a new network for every point on the Pareto front, or induce a large overhead to the number of trainable parameters by using hyper-networks conditioned on modifiable preferences. In this paper, we propose to condition the network directly on these preferences by augmenting them to the feature space. Furthermore, we ensure a well-spread Pareto front by penalizing the solutions to maintain a small angle to the preference vector. In a series of experiments, we demonstrate that our Pareto fronts achieve state-of-the-art quality despite being computed significantly faster. Furthermore, we showcase the scalability as our method approximates the full Pareto front on the CelebA dataset with an EfficientNet network at a tiny training time overhead of 7% compared to a simple single-objective optimization. We make our code publicly available at https://github.com/ruchtem/cosmos.
Computational design problems arise in a number of settings, from synthetic biology to computer architectures. In this paper, we aim to solve data-driven model-based optimization (MBO) problems, where the goal is to find a design input that maximizes an unknown objective function provided access to only a static dataset of prior experiments. Such data-driven optimization procedures are the only practical methods in many real-world domains where active data collection is expensive (e.g., when optimizing over proteins) or dangerous (e.g., when optimizing over aircraft designs). Typical methods for MBO that optimize the design against a learned model suffer from distributional shift: it is easy to find a design that fools the model into predicting a high value. To overcome this, we propose conservative objective models (COMs), a method that learns a model of the objective function that lower bounds the actual value of the ground-truth objective on out-of-distribution inputs, and uses it for optimization. Structurally, COMs resemble adversarial training methods used to overcome adversarial examples. COMs are simple to implement and outperform a number of existing methods on a wide range of MBO problems, including optimizing protein sequences, robot morphologies, neural network weights, and superconducting materials.
Multi-objective optimization is key to solving many Engineering Design problems, where design parameters are optimized for several performance indicators. However, optimization results are highly dependent on how the designs are parameterized. Researchers have shown that deep generative models can learn compact design representations, providing a new way of parameterizing designs to achieve faster convergence and improved optimization performance. Despite their success in capturing complex distributions, existing generative models face three challenges when used for design problems: 1) generated designs have limited design space coverage, 2) the generator ignores design performance, and 3)~the new parameterization is unable to represent designs beyond training data. To address these challenges, we propose MO-PaDGAN, which adds a Determinantal Point Processes based loss function to the generative adversarial network to simultaneously model diversity and (multi-variate) performance. MO-PaDGAN can thus improve the performances and coverage of generated designs, and even generate designs with performances exceeding those from training data. When using MO-PaDGAN as a new parameterization in multi-objective optimization, we can discover much better Pareto fronts even though the training data do not cover those Pareto fronts. In a real-world multi-objective airfoil design example, we demonstrate that MO-PaDGAN achieves, on average, an over 180% improvement in the hypervolume indicator when compared to the vanilla GAN or other state-of-the-art parameterization methods.
Federated learning has emerged as a promising, massively distributed way to train a joint deep model over large amounts of edge devices while keeping private user data strictly on device. In this work, motivated from ensuring fairness among users and robustness against malicious adversaries, we formulate federated learning as multi-objective optimization and propose a new algorithm FedMGDA+ that is guaranteed to converge to Pareto stationary solutions. FedMGDA+ is simple to implement, has fewer hyperparameters to tune, and refrains from sacrificing the performance of any participating user. We establish the convergence properties of FedMGDA+ and point out its connections to existing approaches. Extensive experiments on a variety of datasets confirm that FedMGDA+ compares favorably against state-of-the-art.