Recent successes in reinforcement learning have lead to the development of complex controllers for real-world robots. As these robots are deployed in safety-critical applications and interact with humans, it becomes critical to ensure safety in order to avoid causing harm. A first step in this direction is to test the controllers in simulation. To be able to do this, we need to capture what we mean by safety and then efficiently search the space of all behaviors to see if they are safe. In this paper, we present an active-testing framework based on Bayesian Optimization. We specify safety constraints using logic and exploit structure in the problem in order to test the system for adversarial counter examples that violate the safety specifications. These specifications are defined as complex boolean combinations of smooth functions on the trajectories and, unlike reward functions in reinforcement learning, are expressive and impose hard constraints on the system. In our framework, we exploit regularity assumptions on individual functions in form of a Gaussian Process (GP) prior. We combine these into a coherent optimization framework using problem structure. The resulting algorithm is able to provably verify complex safety specifications or alternatively find counter examples. Experimental results show that the proposed method is able to find adversarial examples quickly.
Robotic algorithms typically depend on various parameters, the choice of which significantly affects the robot's performance. While an initial guess for the parameters may be obtained from dynamic models of the robot, parameters are usually tuned manually on the real system to achieve the best performance. Optimization algorithms, such as Bayesian optimization, have been used to automate this process. However, these methods may evaluate unsafe parameters during the optimization process that lead to safety-critical system failures. Recently, a safe Bayesian optimization algorithm, called SafeOpt, has been developed, which guarantees that the performance of the system never falls below a critical value; that is, safety is defined based on the performance function. However, coupling performance and safety is often not desirable in robotics. For example, high-gain controllers might achieve low average tracking error (performance), but can overshoot and violate input constraints. In this paper, we present a generalized algorithm that allows for multiple safety constraints separate from the objective. Given an initial set of safe parameters, the algorithm maximizes performance but only evaluates parameters that satisfy safety for all constraints with high probability. To this end, it carefully explores the parameter space by exploiting regularity assumptions in terms of a Gaussian process prior. Moreover, we show how context variables can be used to safely transfer knowledge to new situations and tasks. We provide a theoretical analysis and demonstrate that the proposed algorithm enables fast, automatic, and safe optimization of tuning parameters in experiments on a quadrotor vehicle.
One of the most interesting features of Bayesian optimization for direct policy search is that it can leverage priors (e.g., from simulation or from previous tasks) to accelerate learning on a robot. In this paper, we are interested in situations for which several priors exist but we do not know in advance which one fits best the current situation. We tackle this problem by introducing a novel acquisition function, called Most Likely Expected Improvement (MLEI), that combines the likelihood of the priors and the expected improvement. We evaluate this new acquisition function on a transfer learning task for a 5-DOF planar arm and on a possibly damaged, 6-legged robot that has to learn to walk on flat ground and on stairs, with priors corresponding to different stairs and different kinds of damages. Our results show that MLEI effectively identifies and exploits the priors, even when there is no obvious match between the current situations and the priors.
We propose a Bayesian optimization algorithm for objective functions that are sums or integrals of expensive-to-evaluate functions, allowing noisy evaluations. These objective functions arise in multi-task Bayesian optimization for tuning machine learning hyperparameters, optimization via simulation, and sequential design of experiments with random environmental conditions. Our method is average-case optimal by construction when a single evaluation of the integrand remains within our evaluation budget. Achieving this one-step optimality requires solving a challenging value of information optimization problem, for which we provide a novel efficient discretization-free computational method. We also provide consistency proofs for our method in both continuum and discrete finite domains for objective functions that are sums. In numerical experiments comparing against previous state-of-the-art methods, including those that also leverage sum or integral structure, our method performs as well or better across a wide range of problems and offers significant improvements when evaluations are noisy or the integrand varies smoothly in the integrated variables.
We propose a novel, theoretically-grounded, acquisition function for Batch Bayesian optimization informed by insights from distributionally ambiguous optimization. Our acquisition function is a lower bound on the well-known Expected Improvement function, which requires evaluation of a Gaussian Expectation over a multivariate piecewise affine function. Our bound is computed instead by evaluating the best-case expectation over all probability distributions consistent with the same mean and variance as the original Gaussian distribution. Unlike alternative approaches, including Expected Improvement, our proposed acquisition function avoids multi-dimensional integrations entirely, and can be computed exactly - even on large batch sizes - as the solution of a tractable convex optimization problem. Our suggested acquisition function can also be optimized efficiently, since first and second derivative information can be calculated inexpensively as by-products of the acquisition function calculation itself. We derive various novel theorems that ground our work theoretically and we demonstrate superior performance via simple motivating examples, benchmark functions and real-world problems.
In many applications of black-box optimization, one can evaluate multiple points simultaneously, e.g. when evaluating the performances of several different neural network architectures in a parallel computing environment. In this paper, we develop a novel batch Bayesian optimization algorithm --- the parallel knowledge gradient method. By construction, this method provides the one-step Bayes-optimal batch of points to sample. We provide an efficient strategy for computing this Bayes-optimal batch of points, and we demonstrate that the parallel knowledge gradient method finds global optima significantly faster than previous batch Bayesian optimization algorithms on both synthetic test functions and when tuning hyperparameters of practical machine learning algorithms, especially when function evaluations are noisy.
In order to achieve state-of-the-art performance, modern machine learning techniques require careful data pre-processing and hyperparameter tuning. Moreover, given the ever increasing number of machine learning models being developed, model selection is becoming increasingly important. Automating the selection and tuning of machine learning pipelines consisting of data pre-processing methods and machine learning models, has long been one of the goals of the machine learning community. In this paper, we tackle this meta-learning task by combining ideas from collaborative filtering and Bayesian optimization. Using probabilistic matrix factorization techniques and acquisition functions from Bayesian optimization, we exploit experiments performed in hundreds of different datasets to guide the exploration of the space of possible pipelines. In our experiments, we show that our approach quickly identifies high-performing pipelines across a wide range of datasets, significantly outperforming the current state-of-the-art.
We propose a novel Bayesian Optimization approach for black-box functions with an environmental variable whose value determines the tradeoff between evaluation cost and the fidelity of the evaluations. Further, we use a novel approach to sampling support points, allowing faster construction of the acquisition function. This allows us to achieve optimization with lower overheads than previous approaches and is implemented for a more general class of problem. We show this approach to be effective on synthetic and real world benchmark problems.
We develop the first Bayesian Optimization algorithm, BLOSSOM, which selects between multiple alternative acquisition functions and traditional local optimization at each step. This is combined with a novel stopping condition based on expected regret. This pairing allows us to obtain the best characteristics of both local and Bayesian optimization, making efficient use of function evaluations while yielding superior convergence to the global minimum on a selection of optimization problems, and also halting optimization once a principled and intuitive stopping condition has been fulfilled.
Deep generative models have been praised for their ability to learn smooth latent representation of images, text, and audio, which can then be used to generate new, plausible data. However, current generative models are unable to work with molecular graphs due to their unique characteristics-their underlying structure is not Euclidean or grid-like, they remain isomorphic under permutation of the nodes labels, and they come with a different number of nodes and edges. In this paper, we first propose a novel variational autoencoder for molecular graphs, whose encoder and decoder are specially designed to account for the above properties by means of several technical innovations. Moreover, in contrast with the state of the art, our decoder is able to provide the spatial coordinates of the atoms of the molecules it generates. Then, we develop a gradient-based algorithm to optimize the decoder of our model so that it learns to generate molecules that maximize the value of certain property of interest and, given a molecule of interest, it is able to optimize the spatial configuration of its atoms for greater stability. Experiments reveal that our variational autoencoder can discover plausible, diverse and novel molecules more effectively than several state of the art models. Moreover, for several properties of interest, our optimized decoder is able to identify molecules with property values 121% higher than those identified by several state of the art methods based on Bayesian optimization and reinforcement learning
Engine for Likelihood-Free Inference (ELFI) is a Python software library for performing likelihood-free inference (LFI). ELFI provides a convenient syntax for arranging components in LFI, such as priors, simulators, summaries or distances, to a network called ELFI graph. The components can be implemented in a wide variety of languages. The stand-alone ELFI graph can be used with any of the available inference methods without modifications. A central method implemented in ELFI is Bayesian Optimization for Likelihood-Free Inference (BOLFI), which has recently been shown to accelerate likelihood-free inference up to several orders of magnitude by surrogate-modelling the distance. ELFI also has an inbuilt support for output data storing for reuse and analysis, and supports parallelization of computation from multiple cores up to a cluster environment. ELFI is designed to be extensible and provides interfaces for widening its functionality. This makes the adding of new inference methods to ELFI straightforward and automatically compatible with the inbuilt features.