Guy Moss

Jan Boelts, Michael Deistler, Manuel Gloeckler et al.

Scientists and engineers use simulators to model empirically observed phenomena. However, tuning the parameters of a simulator to ensure its outputs match observed data presents a significant challenge. Simulation-based inference (SBI) addresses this by enabling Bayesian inference for simulators, identifying parameters that match observed data and align with prior knowledge. Unlike traditional Bayesian inference, SBI only needs access to simulations from the model and does not require evaluations of the likelihood function. In addition, SBI algorithms do not require gradients through the simulator, allow for massive parallelization of simulations, and can perform inference for different observations without further simulations or training, thereby amortizing inference. Over the past years, we have developed, maintained, and extended sbi, a PyTorch-based package that implements Bayesian SBI algorithms based on neural networks. The sbi toolkit implements a wide range of inference methods, neural network architectures, sampling methods, and diagnostic tools. In addition, it provides well-tested default settings, but also offers flexibility to fully customize every step of the simulation-based inference workflow. Taken together, the sbi toolkit enables scientists and engineers to apply state-of-the-art SBI methods to black-box simulators, opening up new possibilities for aligning simulations with empirically observed data.

Julius Vetter, Guy Moss, Cornelius Schröder et al.

Scientific modeling applications often require estimating a distribution of parameters consistent with a dataset of observations - an inference task also known as source distribution estimation. This problem can be ill-posed, however, since many different source distributions might produce the same distribution of data-consistent simulations. To make a principled choice among many equally valid sources, we propose an approach which targets the maximum entropy distribution, i.e., prioritizes retaining as much uncertainty as possible. Our method is purely sample-based - leveraging the Sliced-Wasserstein distance to measure the discrepancy between the dataset and simulations - and thus suitable for simulators with intractable likelihoods. We benchmark our method on several tasks, and show that it can recover source distributions with substantially higher entropy than recent source estimation methods, without sacrificing the fidelity of the simulations. Finally, to demonstrate the utility of our approach, we infer source distributions for parameters of the Hodgkin-Huxley model from experimental datasets with thousands of single-neuron measurements. In summary, we propose a principled method for inferring source distributions of scientific simulator parameters while retaining as much uncertainty as possible.

Michael Deistler, Jan Boelts, Peter Steinbach et al.

A central challenge in many areas of science and engineering is to identify model parameters that are consistent with prior knowledge and empirical data. Bayesian inference offers a principled framework for this task, but can be computationally prohibitive when models are defined by stochastic simulators. Simulation-based Inference (SBI) is a suite of methods developed to overcome this limitation, which has enabled scientific discoveries in fields such as particle physics, astrophysics, and neuroscience. The core idea of SBI is to train neural networks on data generated by a simulator, without requiring access to likelihood evaluations. Once trained, inference is amortized: The neural network can rapidly perform Bayesian inference on empirical observations without requiring additional training or simulations. In this tutorial, we provide a practical guide for practitioners aiming to apply SBI methods. We outline a structured SBI workflow and offer practical guidelines and diagnostic tools for every stage of the process -- from setting up the simulator and prior, choosing and training inference networks, to performing inference and validating the results. We illustrate these steps through examples from astrophysics, psychophysics, and neuroscience. This tutorial empowers researchers to apply state-of-the-art SBI methods, facilitating efficient parameter inference for scientific discovery.

Pierluigi Vito Amadori, Timothy Bradley, Ryan Spick et al.

Game development is a long process that involves many stages before a product is ready for the market. Human play testing is among the most time consuming, as testers are required to repeatedly perform tasks in the search for errors in the code. Therefore, automated testing is seen as a key technology for the gaming industry, as it would dramatically improve development costs and efficiency. Toward this end, we propose EVOLUTE, a novel imitation learning-based architecture that combines behavioural cloning (BC) with energy based models (EBMs). EVOLUTE is a two-stream ensemble model that splits the action space of autonomous agents into continuous and discrete tasks. The EBM stream handles the continuous tasks, to have a more refined and adaptive control, while the BC stream handles discrete actions, to ease training. We evaluate the performance of EVOLUTE in a shooting-and-driving game, where the agent is required to navigate and continuously identify targets to attack. The proposed model has higher generalisation capabilities than standard BC approaches, showing a wider range of behaviours and higher performances. Also, EVOLUTE is easier to train than a pure end-to-end EBM model, as discrete tasks can be quite sparse in the dataset and cause model training to explore a much wider set of possible actions while training.

Ryan Spick, Timothy Bradley, Ayush Raina et al.

This paper describes methods for training autonomous agents to play the game "Doom 2" through Imitation Learning (IL) using only pixel data as input. We also explore how Reinforcement Learning (RL) compares to IL for humanness by comparing camera movement and trajectory data. Through behavioural cloning, we examine the ability of individual models to learn varying behavioural traits. We attempt to mimic the behaviour of real players with different play styles, and find we can train agents that behave aggressively, passively, or simply more human-like than traditional AIs. We propose these methods of introducing more depth and human-like behaviour to agents in video games. The trained IL agents perform on par with the average players in our dataset, whilst outperforming the worst players. While performance was not as strong as common RL approaches, it provides much stronger human-like behavioural traits to the agent.

Guy Moss, Leah Sophie Muhle, Reinhard Drews et al.

Simulation-based inference (SBI) is an established approach for performing Bayesian inference on scientific simulators. SBI so far works best on low-dimensional parametric models. However, it is difficult to infer function-valued parameters, which frequently occur in disciplines that model spatiotemporal processes such as the climate and earth sciences. Here, we introduce an approach for efficient posterior estimation, using a Fourier Neural Operator (FNO) architecture with a flow matching objective. We show that our approach, FNOPE, can perform inference of function-valued parameters at a fraction of the simulation budget of state of the art methods. In addition, FNOPE supports posterior evaluation at arbitrary discretizations of the domain, as well as simultaneous estimation of vector-valued parameters. We demonstrate the effectiveness of our approach on several benchmark tasks and a challenging spatial inference task from glaciology. FNOPE extends the applicability of SBI methods to new scientific domains by enabling the inference of function-valued parameters.

Sebastian Bischoff, Alana Darcher, Michael Deistler et al.

Generative models are invaluable in many fields of science because of their ability to capture high-dimensional and complicated distributions, such as photo-realistic images, protein structures, and connectomes. How do we evaluate the samples these models generate? This work aims to provide an accessible entry point to understanding popular sample-based statistical distances, requiring only foundational knowledge in mathematics and statistics. We focus on four commonly used notions of statistical distances representing different methodologies: Using low-dimensional projections (Sliced-Wasserstein; SW), obtaining a distance using classifiers (Classifier Two-Sample Tests; C2ST), using embeddings through kernels (Maximum Mean Discrepancy; MMD), or neural networks (Fréchet Inception Distance; FID). We highlight the intuition behind each distance and explain their merits, scalability, complexity, and pitfalls. To demonstrate how these distances are used in practice, we evaluate generative models from different scientific domains, namely a model of decision-making and a model generating medical images. We showcase that distinct distances can give different results on similar data. Through this guide, we aim to help researchers to use, interpret, and evaluate statistical distances for generative models in science.