Generative Models (GMs), particularly Large Language Models (LLMs), have garnered significant attention in machine learning and artificial intelligence for their ability to generate new data by learning the statistical properties of training data and creating data that resemble the original. This capability offers a wide range of applications across various domains. However, the complex structures and numerous model parameters of GMs make the input-output processes opaque, complicating the understanding and control of outputs. Moreover, the purely data-driven learning mechanism limits GM's ability to acquire broader knowledge. There remains substantial potential for enhancing the robustness and generalization capabilities of GMs. In this work, we introduce the fuzzy system, a classical modeling method that combines data and knowledge-driven mechanisms, to generative tasks. We propose a novel Generative Fuzzy System framework, named GenFS, which integrates the deep learning capabilities of GM with the interpretability and dual-driven mechanisms of fuzzy systems. Specifically, we propose an end-to-end GenFS-based model for sequence generation, called FuzzyS2S. A series of experimental studies were conducted on 12 datasets, covering three distinct categories of generative tasks: machine translation, code generation, and summary generation. The results demonstrate that FuzzyS2S outperforms the Transformer in terms of accuracy and fluency. Furthermore, it exhibits better performance on some datasets compared to state-of-the-art models T5 and CodeT5.

Structure-based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exert gradient guidance on generative models given its remarkable success in images, but it is challenging to guide discrete data and risks inconsistencies between modalities. To this end, we leverage a continuous and differentiable space derived through Bayesian inference, presenting Molecule Joint Optimization (MolJO), the first gradient-based SBMO framework that facilitates joint guidance signals across different modalities while preserving SE(3)-equivariance. We introduce a novel backward correction strategy that optimizes within a sliding window of the past histories, allowing for a seamless trade-off between explore-and-exploit during optimization. Our proposed MolJO achieves state-of-the-art performance on CrossDocked2020 benchmark (Success Rate 51.3% , Vina Dock -9.05 and SA 0.78), more than 4x improvement in Success Rate compared to the gradient-based counterpart, and 2x "Me-Better" Ratio as much as 3D baselines. Furthermore, we extend MolJO to a wide range of optimization settings, including multi-objective optimization and challenging tasks in drug design such as R-group optimization and scaffold hopping, further underscoring its versatility and potential.

This work addresses motion planning under uncertainty as a stochastic optimal control problem. The path distribution induced by the optimal controller corresponds to a posterior path distribution with a known form. To approximate this posterior, we frame an optimization problem in the space of Gaussian distributions, which aligns with the Gaussian Variational Inference Motion Planning (GVIMP) paradigm introduced in \cite{yu2023gaussian}. In this framework, the computation bottleneck lies in evaluating the expectation of collision costs over a dense discretized trajectory and computing the marginal covariances. This work exploits the sparse motion planning factor graph, which allows for parallel computing collision costs and Gaussian Belief Propagation (GBP) marginal covariance computation, to introduce a computationally efficient approach to solving GVIMP. We term the novel paradigm as the Parallel Gaussian Variational Inference Motion Planning (P-GVIMP). We validate the proposed framework on various robotic systems, demonstrating significant speed acceleration achieved by leveraging Graphics Processing Units (GPUs) for parallel computation. An open-sourced implementation is presented at https://github.com/hzyu17/VIMP.

The multivariate Gaussian distribution underpins myriad operations-research, decision-analytic, and machine-learning models (e.g., Bayesian optimization, Gaussian influence diagrams, and variational autoencoders). However, despite recent advances in adversarial machine learning (AML), inference for Gaussian models in the presence of an adversary is notably understudied. Therefore, we consider a self-interested attacker who wishes to disrupt a decisionmaker's conditional inference and subsequent actions by corrupting a set of evidentiary variables. To avoid detection, the attacker also desires the attack to appear plausible wherein plausibility is determined by the density of the corrupted evidence. We consider white- and grey-box settings such that the attacker has complete and incomplete knowledge about the decisionmaker's underlying multivariate Gaussian distribution, respectively. Select instances are shown to reduce to quadratic and stochastic quadratic programs, and structural properties are derived to inform solution methods. We assess the impact and efficacy of these attacks in three examples, including, real estate evaluation, interest rate estimation and signals processing. Each example leverages an alternative underlying model, thereby highlighting the attacks' broad applicability. Through these applications, we also juxtapose the behavior of the white- and grey-box attacks to understand how uncertainty and structure affect attacker behavior.

We consider the problem of predicting perturbation effects via causal models. In many applications, it is a priori unknown which mechanisms of a system are modified by an external perturbation, even though the features of the perturbation are available. For example, in genomics, some properties of a drug may be known, but not their causal effects on the regulatory pathways of cells. We propose a generative intervention model (GIM) that learns to map these perturbation features to distributions over atomic interventions in a jointly-estimated causal model. Contrary to prior approaches, this enables us to predict the distribution shifts of unseen perturbation features while gaining insights about their mechanistic effects in the underlying data-generating process. On synthetic data and scRNA-seq drug perturbation data, GIMs achieve robust out-of-distribution predictions on par with unstructured approaches, while effectively inferring the underlying perturbation mechanisms, often better than other causal inference methods.

Recent advancements in Markov chain Monte Carlo (MCMC) sampling and surrogate modelling have significantly enhanced the feasibility of Bayesian analysis across engineering fields. However, the selection and integration of surrogate models and cutting-edge MCMC algorithms, often depend on ad-hoc decisions. A systematic assessment of their combined influence on analytical accuracy and efficiency is notably lacking. The present work offers a comprehensive comparative study, employing a scalable case study in computational mechanics focused on the inference of spatially varying material parameters, that sheds light on the impact of methodological choices for surrogate modelling and sampling. We show that a priori training of the surrogate model introduces large errors in the posterior estimation even in low to moderate dimensions. We introduce a simple active learning strategy based on the path of the MCMC algorithm that is superior to all a priori trained models, and determine its training data requirements. We demonstrate that the choice of the MCMC algorithm has only a small influence on the amount of training data but no significant influence on the accuracy of the resulting surrogate model. Further, we show that the accuracy of the posterior estimation largely depends on the surrogate model, but not even a tailored surrogate guarantees convergence of the MCMC.Finally, we identify the forward model as the bottleneck in the inference process, not the MCMC algorithm. While related works focus on employing advanced MCMC algorithms, we demonstrate that the training data requirements render the surrogate modelling approach infeasible before the benefits of these gradient-based MCMC algorithms on cheap models can be reaped.

Bayesian reasoning in linear mixed-effects models (LMMs) is challenging and often requires advanced sampling techniques like Markov chain Monte Carlo (MCMC). A common approach is to write the model in a probabilistic programming language and then sample via Hamiltonian Monte Carlo (HMC). However, there are many ways a user can transform a model that make inference more or less efficient. In particular, marginalizing some variables can greatly improve inference but is difficult for users to do manually. We develop an algorithm to easily marginalize random effects in LMMs. A naive approach introduces cubic time operations within an inference algorithm like HMC, but we reduce the running time to linear using fast linear algebra techniques. We show that marginalization is always beneficial when applicable and highlight improvements in various models, especially ones from cognitive sciences.

Learning dynamical models from data is not only fundamental but also holds great promise for advancing principle discovery, time-series prediction, and controller design. Among various approaches, Gaussian Process State-Space Models (GPSSMs) have recently gained significant attention due to their combination of flexibility and interpretability. However, for online learning, the field lacks an efficient method suitable for scenarios where prior information regarding data distribution and model function is limited. To address this issue, this paper proposes a recursive GPSSM method with adaptive capabilities for both operating domains and Gaussian process (GP) hyperparameters. Specifically, we first utilize first-order linearization to derive a Bayesian update equation for the joint distribution between the system state and the GP model, enabling closed-form and domain-independent learning. Second, an online selection algorithm for inducing points is developed based on informative criteria to achieve lightweight learning. Third, to support online hyperparameter optimization, we recover historical measurement information from the current filtering distribution. Comprehensive evaluations on both synthetic and real-world datasets demonstrate the superior accuracy, computational efficiency, and adaptability of our method compared to state-of-the-art online GPSSM techniques.

Test-time adaptation (TTA) is an effective approach to mitigate performance degradation of trained models when encountering input distribution shifts at test time. However, existing TTA methods often suffer significant performance drops when facing additional class distribution shifts. We first analyze TTA methods under label distribution shifts and identify the presence of class-wise confusion patterns commonly observed across different covariate shifts. Based on this observation, we introduce label Distribution shift-Aware prediction Refinement for Test-time adaptation (DART), a novel TTA method that refines the predictions by focusing on class-wise confusion patterns. DART trains a prediction refinement module during an intermediate time by exposing it to several batches with diverse class distributions using the training dataset. This module is then used during test time to detect and correct class distribution shifts, significantly improving pseudo-label accuracy for test data. Our method exhibits 5-18% gains in accuracy under label distribution shifts on CIFAR-10C, without any performance degradation when there is no label distribution shift. Extensive experiments on CIFAR, PACS, OfficeHome, and ImageNet benchmarks demonstrate DART's ability to correct inaccurate predictions caused by test-time distribution shifts. This improvement leads to enhanced performance in existing TTA methods, making DART a valuable plug-in tool.

Lifted probabilistic inference exploits symmetries in a probabilistic model to allow for tractable probabilistic inference with respect to domain sizes of logical variables. We found that the current state-of-the-art algorithm to construct a lifted representation in form of a parametric factor graph misses symmetries between factors that are exchangeable but scaled differently, thereby leading to a less compact representation. In this paper, we propose a generalisation of the advanced colour passing (ACP) algorithm, which is the state of the art to construct a parametric factor graph. Our proposed algorithm allows for potentials of factors to be scaled arbitrarily and efficiently detects more symmetries than the original ACP algorithm. By detecting strictly more symmetries than ACP, our algorithm significantly reduces online query times for probabilistic inference when the resulting model is applied, which we also confirm in our experiments.