Direct Amortized Likelihood Ratio Estimation

We introduce a new amortized likelihood ratio estimator for likelihood-free simulation-based inference (SBI). Our estimator is simple to train and estimates the likelihood ratio using a single forward pass of the neural estimator. Our approach directly computes the likelihood ratio between two competing parameter sets which is different from the previous approach of comparing two neural network output values. We refer to our model as the direct neural ratio estimator (DNRE). As part of introducing the DNRE, we derive a corresponding Monte Carlo estimate of the posterior. We benchmark our new ratio estimator and compare to previous ratio estimators in the literature. We show that our new ratio estimator often outperforms these previous approaches. As a further contribution, we introduce a new derivative estimator for likelihood ratio estimators that enables us to compare likelihood-free Hamiltonian Monte Carlo (HMC) with random-walk Metropolis-Hastings (MH). We show that HMC is equally competitive, which has not been previously shown. Finally, we include a novel real-world application of SBI by using our neural ratio estimator to design a quadcopter. Code is available at https://github.com/SRI-CSL/dnre.

AircraftVerse: A Large-Scale Multimodal Dataset of Aerial Vehicle Designs

We present AircraftVerse, a publicly available aerial vehicle design dataset. Aircraft design encompasses different physics domains and, hence, multiple modalities of representation. The evaluation of these cyber-physical system (CPS) designs requires the use of scientific analytical and simulation models ranging from computer-aided design tools for structural and manufacturing analysis, computational fluid dynamics tools for drag and lift computation, battery models for energy estimation, and simulation models for flight control and dynamics. AircraftVerse contains 27,714 diverse air vehicle designs - the largest corpus of engineering designs with this level of complexity. Each design comprises the following artifacts: a symbolic design tree describing topology, propulsion subsystem, battery subsystem, and other design details; a STandard for the Exchange of Product (STEP) model data; a 3D CAD design using a stereolithography (STL) file format; a 3D point cloud for the shape of the design; and evaluation results from high fidelity state-of-the-art physics models that characterize performance metrics such as maximum flight distance and hover-time. We also present baseline surrogate models that use different modalities of design representation to predict design performance metrics, which we provide as part of our dataset release. Finally, we discuss the potential impact of this dataset on the use of learning in aircraft design and, more generally, in CPS. AircraftVerse is accompanied by a data card, and it is released under Creative Commons Attribution-ShareAlike (CC BY-SA) license. The dataset is hosted at https://zenodo.org/record/6525446, baseline models and code at https://github.com/SRI-CSL/AircraftVerse, and the dataset description at https://aircraftverse.onrender.com/.

Design of Unmanned Air Vehicles Using Transformer Surrogate Models

Computer-aided design (CAD) is a promising new area for the application of artificial intelligence (AI) and machine learning (ML). The current practice of design of cyber-physical systems uses the digital twin methodology, wherein the actual physical design is preceded by building detailed models that can be evaluated by physics simulation models. These physics models are often slow and the manual design process often relies on exploring near-by variations of existing designs. AI holds the promise of breaking these design silos and increasing the diversity and performance of designs by accelerating the exploration of the design space. In this paper, we focus on the design of electrical unmanned aerial vehicles (UAVs). The high-density batteries and purely electrical propulsion systems have disrupted the space of UAV design, making this domain an ideal target for AI-based design. In this paper, we develop an AI Designer that synthesizes novel UAV designs. Our approach uses a deep transformer model with a novel domain-specific encoding such that we can evaluate the performance of new proposed designs without running expensive flight dynamics models and CAD tools. We demonstrate that our approach significantly reduces the overall compute requirements for the design process and accelerates the design space exploration. Finally, we identify future research directions to achieve full-scale deployment of AI-assisted CAD for UAVs.

Impact of Parameter Sparsity on Stochastic Gradient MCMC Methods for Bayesian Deep Learning

Bayesian methods hold significant promise for improving the uncertainty quantification ability and robustness of deep neural network models. Recent research has seen the investigation of a number of approximate Bayesian inference methods for deep neural networks, building on both the variational Bayesian and Markov chain Monte Carlo (MCMC) frameworks. A fundamental issue with MCMC methods is that the improvements they enable are obtained at the expense of increased computation time and model storage costs. In this paper, we investigate the potential of sparse network structures to flexibly trade-off model storage costs and inference run time against predictive performance and uncertainty quantification ability. We use stochastic gradient MCMC methods as the core Bayesian inference method and consider a variety of approaches for selecting sparse network structures. Surprisingly, our results show that certain classes of randomly selected substructures can perform as well as substructures derived from state-of-the-art iterative pruning methods while drastically reducing model training times.

HumBugDB: A Large-scale Acoustic Mosquito Dataset

This paper presents the first large-scale multi-species dataset of acoustic recordings of mosquitoes tracked continuously in free flight. We present 20 hours of audio recordings that we have expertly labelled and tagged precisely in time. Significantly, 18 hours of recordings contain annotations from 36 different species. Mosquitoes are well-known carriers of diseases such as malaria, dengue and yellow fever. Collecting this dataset is motivated by the need to assist applications which utilise mosquito acoustics to conduct surveys to help predict outbreaks and inform intervention policy. The task of detecting mosquitoes from the sound of their wingbeats is challenging due to the difficulty in collecting recordings from realistic scenarios. To address this, as part of the HumBug project, we conducted global experiments to record mosquitoes ranging from those bred in culture cages to mosquitoes captured in the wild. Consequently, the audio recordings vary in signal-to-noise ratio and contain a broad range of indoor and outdoor background environments from Tanzania, Thailand, Kenya, the USA and the UK. In this paper we describe in detail how we collected, labelled and curated the data. The data is provided from a PostgreSQL database, which contains important metadata such as the capture method, age, feeding status and gender of the mosquitoes. Additionally, we provide code to extract features and train Bayesian convolutional neural networks for two key tasks: the identification of mosquitoes from their corresponding background environments, and the classification of detected mosquitoes into species. Our extensive dataset is both challenging to machine learning researchers focusing on acoustic identification, and critical to entomologists, geo-spatial modellers and other domain experts to understand mosquito behaviour, model their distribution, and manage the threat they pose to humans.

Scaling Hamiltonian Monte Carlo Inference for Bayesian Neural Networks with Symmetric Splitting

Hamiltonian Monte Carlo (HMC) is a Markov chain Monte Carlo (MCMC) approach that exhibits favourable exploration properties in high-dimensional models such as neural networks. Unfortunately, HMC has limited use in large-data regimes and little work has explored suitable approaches that aim to preserve the entire Hamiltonian. In our work, we introduce a new symmetric integration scheme for split HMC that does not rely on stochastic gradients. We show that our new formulation is more efficient than previous approaches and is easy to implement with a single GPU. As a result, we are able to perform full HMC over common deep learning architectures using entire data sets. In addition, when we compare with stochastic gradient MCMC, we show that our method achieves better performance in both accuracy and uncertainty quantification. Our approach demonstrates HMC as a feasible option when considering inference schemes for large-scale machine learning problems.

URSABench: Comprehensive Benchmarking of Approximate Bayesian Inference Methods for Deep Neural Networks

While deep learning methods continue to improve in predictive accuracy on a wide range of application domains, significant issues remain with other aspects of their performance including their ability to quantify uncertainty and their robustness. Recent advances in approximate Bayesian inference hold significant promise for addressing these concerns, but the computational scalability of these methods can be problematic when applied to large-scale models. In this paper, we describe initial work on the development ofURSABench(the Uncertainty, Robustness, Scalability, and Accu-racy Benchmark), an open-source suite of bench-marking tools for comprehensive assessment of approximate Bayesian inference methods with a focus on deep learning-based classification tasks

HumBug Zooniverse: a crowd-sourced acoustic mosquito dataset

Mosquitoes are the only known vector of malaria, which leads to hundreds of thousands of deaths each year. Understanding the number and location of potential mosquito vectors is of paramount importance to aid the reduction of malaria transmission cases. In recent years, deep learning has become widely used for bioacoustic classification tasks. In order to enable further research applications in this field, we release a new dataset of mosquito audio recordings. With over a thousand contributors, we obtained 195,434 labels of two second duration, of which approximately 10 percent signify mosquito events. We present an example use of the dataset, in which we train a convolutional neural network on log-Mel features, showcasing the information content of the labels. We hope this will become a vital resource for those researching all aspects of malaria, and add to the existing audio datasets for bioacoustic detection and signal processing.

Introducing an Explicit Symplectic Integration Scheme for Riemannian Manifold Hamiltonian Monte Carlo

We introduce a recent symplectic integration scheme derived for solving physically motivated systems with non-separable Hamiltonians. We show its relevance to Riemannian manifold Hamiltonian Monte Carlo (RMHMC) and provide an alternative to the currently used generalised leapfrog symplectic integrator, which relies on solving multiple fixed point iterations to convergence. Via this approach, we are able to reduce the number of higher-order derivative calculations per leapfrog step. We explore the implications of this integrator and demonstrate its efficacy in reducing the computational burden of RMHMC. Our code is provided in a new open-source Python package, hamiltorch.