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Developing computational models of neural response is crucial for understanding sensory processing and neural computations. Current state-of-the-art neural network methods use temporal filters to handle temporal dependencies, resulting in an unrealistic and inflexible processing paradigm. Meanwhile, these methods target trial-averaged firing rates and fail to capture important features in spike trains. This work presents the temporal conditioning spiking latent variable models (TeCoS-LVM) to simulate the neural response to natural visual stimuli. We use spiking neurons to produce spike outputs that directly match the recorded trains. This approach helps to avoid losing information embedded in the original spike trains. We exclude the temporal dimension from the model parameter space and introduce a temporal conditioning operation to allow the model to adaptively explore and exploit temporal dependencies in stimuli sequences in a {\it natural paradigm}. We show that TeCoS-LVM models can produce more realistic spike activities and accurately fit spike statistics than powerful alternatives. Additionally, learned TeCoS-LVM models can generalize well to longer time scales. Overall, while remaining computationally tractable, our model effectively captures key features of neural coding systems. It thus provides a useful tool for building accurate predictive computational accounts for various sensory perception circuits.

We propose to use a simulation driven inverse inference approach to model the dynamics of tree branches under manipulation. Learning branch dynamics and gaining the ability to manipulate deformable vegetation can help with occlusion-prone tasks, such as fruit picking in dense foliage, as well as moving overhanging vines and branches for navigation in dense vegetation. The underlying deformable tree geometry is encapsulated as coarse spring abstractions executed on parallel, non-differentiable simulators. The implicit statistical model defined by the simulator, reference trajectories obtained by actively probing the ground truth, and the Bayesian formalism, together guide the spring parameter posterior density estimation. Our non-parametric inference algorithm, based on Stein Variational Gradient Descent, incorporates biologically motivated assumptions into the inference process as neural network driven learnt joint priors; moreover, it leverages the finite difference scheme for gradient approximations. Real and simulated experiments confirm that our model can predict deformation trajectories, quantify the estimation uncertainty, and it can perform better when base-lined against other inference algorithms, particularly from the Monte Carlo family. The model displays strong robustness properties in the presence of heteroscedastic sensor noise; furthermore, it can generalise to unseen grasp locations.

This dissertation reports some first steps towards a compositional account of active inference and the Bayesian brain. Specifically, we use the tools of contemporary applied category theory to supply functorial semantics for approximate inference. To do so, we define on the `syntactic' side the new notion of Bayesian lens and show that Bayesian updating composes according to the compositional lens pattern. Using Bayesian lenses, and inspired by compositional game theory, we define fibrations of statistical games and classify various problems of statistical inference as corresponding sections: the chain rule of the relative entropy is formalized as a strict section, while maximum likelihood estimation and the free energy give lax sections. In the process, we introduce a new notion of `copy-composition'. On the `semantic' side, we present a new formalization of general open dynamical systems (particularly: deterministic, stochastic, and random; and discrete- and continuous-time) as certain coalgebras of polynomial functors, which we show collect into monoidal opindexed categories (or, alternatively, into algebras for multicategories of generalized polynomial functors). We use these opindexed categories to define monoidal bicategories of cilia: dynamical systems which control lenses, and which supply the target for our functorial semantics. Accordingly, we construct functors which explain the bidirectional compositional structure of predictive coding neural circuits under the free energy principle, thereby giving a formal mathematical underpinning to the bidirectionality observed in the cortex. Along the way, we explain how to compose rate-coded neural circuits using an algebra for a multicategory of linear circuit diagrams, showing subsequently that this is subsumed by lenses and polynomial functors.

Neural operators (NOs) have emerged as effective tools for modeling complex physical systems in scientific machine learning. In NOs, a central characteristic is to learn the governing physical laws directly from data. In contrast to other machine learning applications, partial knowledge is often known a priori about the physical system at hand whereby quantities such as mass, energy and momentum are exactly conserved. Currently, NOs have to learn these conservation laws from data and can only approximately satisfy them due to finite training data and random noise. In this work, we introduce conservation law-encoded neural operators (clawNOs), a suite of NOs that endow inference with automatic satisfaction of such conservation laws. ClawNOs are built with a divergence-free prediction of the solution field, with which the continuity equation is automatically guaranteed. As a consequence, clawNOs are compliant with the most fundamental and ubiquitous conservation laws essential for correct physical consistency. As demonstrations, we consider a wide variety of scientific applications ranging from constitutive modeling of material deformation, incompressible fluid dynamics, to atmospheric simulation. ClawNOs significantly outperform the state-of-the-art NOs in learning efficacy, especially in small-data regimes.

One of the prominent methods for explaining the decision of a machine-learning classifier is by a counterfactual example. Most current algorithms for generating such examples in the textual domain are based on generative language models. Generative models, however, are trained to minimize a specific loss function in order to fulfill certain requirements for the generated texts. Any change in the requirements may necessitate costly retraining, thus potentially limiting their applicability. In this paper, we present a general search-based framework for generating counterfactual explanations in the textual domain. Our framework is model-agnostic, domain-agnostic, anytime, and does not require retraining in order to adapt to changes in the user requirements. We model the task as a search problem in a space where the initial state is the classified text, and the goal state is a text in a given target class. Our framework includes domain-independent modification operators, but can also exploit domain-specific knowledge through specialized operators. The search algorithm attempts to find a text from the target class with minimal user-specified distance from the original classified object.

Multivariate time series data are ubiquitous in the application of machine learning to problems in the physical sciences. Chemiresistive sensor arrays are highly promising in chemical detection tasks relevant to industrial, safety, and military applications. Sensor arrays are an inherently multivariate time series data collection tool which demand rapid and accurate classification of arbitrary chemical analytes. Previous research has benchmarked data-agnostic multivariate time series classifiers across diverse multivariate time series supervised tasks in order to find general-purpose classification algorithms. To our knowledge, there has yet to be an effort to survey machine learning and time series classification approaches to chemiresistive hardware sensor arrays for the detection of chemical analytes. In addition to benchmarking existing approaches to multivariate time series classifiers, we incorporate findings from a model survey to propose the novel \textit{ChemTime} approach to sensor array classification for chemical sensing. We design experiments addressing the unique challenges of hardware sensor arrays classification including the rapid classification ability of classifiers and minimization of inference time while maintaining performance for deployed lightweight hardware sensing devices. We find that \textit{ChemTime} is uniquely positioned for the chemical sensing task by combining rapid and early classification of time series with beneficial inference and high accuracy.

We present new refinement heuristics for the balanced graph partitioning problem that break with an age-old rule. Traditionally, local search only permits moves that keep the block sizes balanced (below a size constraint). In this work, we demonstrate that admitting large temporary balance violations drastically improves solution quality. The effects are particularly strong on irregular instances such as social networks. Designing efficient implementations of this general idea involves both careful selection of candidates for unconstrained moves as well as algorithms for rebalancing the solution later on. We explore a wide array of design choices to achieve this, in addition to our third goal of high parallel scalability. We present compelling experimental results, demonstrating that our parallel unconstrained local search techniques outperform the prior state of the art by a substantial margin. Compared with four state-of-the-art solvers, our new technique finds 75\% of the best solutions on irregular graphs. We achieve a 9.6\% improvement in edge cut over the next best competitor, while being only 7.7\% slower in the geometric mean.

Human-in-the-loop aims to train an accurate prediction model with minimum cost by integrating human knowledge and experience. Humans can provide training data for machine learning applications and directly accomplish some tasks that are hard for computers in the pipeline with the help of machine-based approaches. In this paper, we survey existing works on human-in-the-loop from a data perspective and classify them into three categories with a progressive relationship: (1) the work of improving model performance from data processing, (2) the work of improving model performance through interventional model training, and (3) the design of the system independent human-in-the-loop. Using the above categorization, we summarize major approaches in the field, along with their technical strengths/ weaknesses, we have simple classification and discussion in natural language processing, computer vision, and others. Besides, we provide some open challenges and opportunities. This survey intends to provide a high-level summarization for human-in-the-loop and motivates interested readers to consider approaches for designing effective human-in-the-loop solutions.

Generalization to out-of-distribution (OOD) data is a capability natural to humans yet challenging for machines to reproduce. This is because most learning algorithms strongly rely on the i.i.d.~assumption on source/target data, which is often violated in practice due to domain shift. Domain generalization (DG) aims to achieve OOD generalization by using only source data for model learning. Since first introduced in 2011, research in DG has made great progresses. In particular, intensive research in this topic has led to a broad spectrum of methodologies, e.g., those based on domain alignment, meta-learning, data augmentation, or ensemble learning, just to name a few; and has covered various vision applications such as object recognition, segmentation, action recognition, and person re-identification. In this paper, for the first time a comprehensive literature review is provided to summarize the developments in DG for computer vision over the past decade. Specifically, we first cover the background by formally defining DG and relating it to other research fields like domain adaptation and transfer learning. Second, we conduct a thorough review into existing methods and present a categorization based on their methodologies and motivations. Finally, we conclude this survey with insights and discussions on future research directions.

Reasoning with knowledge expressed in natural language and Knowledge Bases (KBs) is a major challenge for Artificial Intelligence, with applications in machine reading, dialogue, and question answering. General neural architectures that jointly learn representations and transformations of text are very data-inefficient, and it is hard to analyse their reasoning process. These issues are addressed by end-to-end differentiable reasoning systems such as Neural Theorem Provers (NTPs), although they can only be used with small-scale symbolic KBs. In this paper we first propose Greedy NTPs (GNTPs), an extension to NTPs addressing their complexity and scalability limitations, thus making them applicable to real-world datasets. This result is achieved by dynamically constructing the computation graph of NTPs and including only the most promising proof paths during inference, thus obtaining orders of magnitude more efficient models. Then, we propose a novel approach for jointly reasoning over KBs and textual mentions, by embedding logic facts and natural language sentences in a shared embedding space. We show that GNTPs perform on par with NTPs at a fraction of their cost while achieving competitive link prediction results on large datasets, providing explanations for predictions, and inducing interpretable models. Source code, datasets, and supplementary material are available online at //github.com/uclnlp/gntp.