Gaussian Process (GP) kernels are central to Bayesian optimization (BO), yet designing effective kernels for high-dimensional problems still relies on extensive manual engineering. Existing automated approaches struggle in high dimensions for two bottlenecks: their kernel search space is limited to additions and multiplications of base kernels, and LLM-based approaches require conditioning on raw observations, which becomes infeasible due to context-length limits and the difficulty of extracting meaningful patterns. We introduce \textbf{Kernel Discovery}, a LLM-driven evolutionary framework for high-dimensional BO that searches a broader kernel space beyond predefined composition rules and does not require conditioning on observations. Motivated by the observation that directly prompting an LLM to generate kernel code yields syntactically varied but functionally identical kernels, we adopt a two-stage approach: an LLM first proposes novel mathematical forms, then a second LLM call converts each form into validated, executable code. We also propose a leave-one-out continuous ranked probability score (LOO-CRPS) as a selection criterion that penalizes overfitted kernels. On five high-dimensional BO benchmarks, our method achieves an average rank of \textbf{1.2 out of 17}, outperforming competitive baselines.
We further analyze the discovered kernels to identify which kernels lead to improvements in high-dimensional BO.
To solve a machine learning problem, one typically needs to perform data preprocessing, modeling, and hyperparameter tuning, which is known as model selection and hyperparameter optimization.The goal of automated machine learning (AutoML) is to design methods that can automatically perform model selection and hyperparameter optimization without human interventions for a given dataset. In this paper, we propose a meta-learning method that can search for a high-performance machine learning pipeline from the predefined set of candidate pipelines for supervised classification datasets in an effici…
TagBO: LLM-Driven Task-Aware Graph Bayesian Optimization for Scientific Discovery
Shanghai Artificial Intelligence Laboratory（上海人工智能实验室）；Harbin Institute of Technology（哈尔滨工业大学）；Fudan University（复旦大学）；Shenzhen Loop Area Institute（深圳河套学院）；Shanghai Jiao Tong University（上海交通大学）；Central South University（中南大学）；Huazhong Agricultural University（华中农业大学）
Leibniz University Hannover（汉诺威莱布尼茨大学）；Sorbonne Université（索邦大学）；CNRS（法国国家科学研究中心）；TU München（慕尼黑工业大学）
Bayesian optimization (BO) algorithms form a class of surrogate-based heuristics, aimed at efficiently computing high-quality solutions for numerical black-box optimization problems. The BO pipeline is highly modular, with different design choices for the initial sampling strategy, the surrogate model, the acquisition function (AF), the solver used to optimize the AF, etc. We demonstrate in this work that a dynamic selection of the AF can benefit the BO design. More precisely, we show that already a naïve random forest regression model, built on top of exploratory landscape analysis features t…
The novel Wuhan coronavirus known as SARS-CoV-2 has brought almost unprecedented effects for a non-wartime setting, hitting social, economic and health systems hard.~ Being able to bring to bear pharmaceutical interventions to counteract its effects will represent a major turning point in the fight to turn the tides in this ongoing battle.~ Recently, the World's most powerful supercomputer, SUMMIT, was used to identify existing small molecule pharmaceuticals which may have the desired activity against SARS-CoV-2 through a high throughput virtual screening approach. In this communication, we de…
Automated Algorithmic Discovery for Scientific Computing through LLM-Guided Evolutionary Search: A Case Study in Gravitational-Wave Detection
International Centre for Theoretical Physics Asia-Pacific（国际理论物理中心亚太中心）；University of Chinese Academy of Sciences（中国科学院大学）；Taiji Laboratory for Gravitational Wave Universe（引力波宇宙Taiji实验室）；Tsinghua University（清华大学）
QLPro: Automated Code Vulnerability Discovery via LLM and Static Code Analysis Integration
Institute of Information Engineering, Chinese Academy of Sciences（中国科学院信息工程研究所）；School of Cyber Security, University of Chinese Academy of Sciences（中国科学院大学网络安全学院）
Automated Discovery of Laser Dicing Processes with Bayesian Optimization for Semiconductor Manufacturing
Department of Machine Learning and Neural Computing, Donders Institute for Brain, Cognition and Behaviour, Radboud University（机器学习与神经计算系，大脑、认知与行为研究所，拉德堡德大学）；ASMPT Center of Competency（ASMPT能力中心）
We propose a Bayesian approach for both medical inquiry and disease inference, the two major phases in differential diagnosis. Unlike previous work that simulates data from given probabilities and uses ML algorithms on them, we directly use the Quick Medical Reference (QMR) belief network, and apply Bayesian inference in the inference phase and Bayesian experimental design in the inquiry phase. Moreover, we improve the inquiry phase by extending the Bayesian experimental design framework from one-step search to multi-step search. Our approach has some practical advantages as it is interpretabl…
Recent progress in autoencoder-based sparse identification of nonlinear dynamics (SINDy) under $\ell_1$ constraints allows joint discoveries of governing equations and latent coordinate systems from spatio-temporal data, including simulated video frames. However, it is challenging for $\ell_1$-based sparse inference to perform correct identification for real data due to the noisy measurements and often limited sample sizes. To address the data-driven discovery of physics in the low-data and high-noise regimes, we propose Bayesian SINDy autoencoders, which incorporate a hierarchical Bayesian sp…
Mila - Québec AI Institute（米拉-魁北克人工智能研究所）；McGill University（麦吉尔大学）；ÉTS Montréal（蒙特利尔高等技术学院）
Learning predictors that do not rely on spurious correlations involves building causal representations. However, learning such a representation is very challenging. We, therefore, formulate the problem of learning a causal representation from high dimensional data and study causal recovery with synthetic data. This work introduces a latent variable decoder model, Decoder BCD, for Bayesian causal discovery and performs experiments in mildly supervised and unsupervised settings. We present a series of synthetic experiments to characterize important factors for causal discovery and show that usin…
We consider a Bayesian method for learning the Bayesian network structure from complete data. Recently, Koivisto and Sood (2004) presented an algorithm that for any single edge computes its marginal posterior probability in O(n 2^n) time, where n is the number of attributes; the number of parents per attribute is bounded by a constant. In this paper we show that the posterior probabilities for all the n (n - 1) potential edges can be computed in O(n 2^n) total time. This result is achieved by a forward-backward technique and fast Moebius transform algorithms, which are of independent interest.…
University of New Mexico（新墨西哥大学）；Google, Inc（谷歌公司）
Bayesian network structure learning algorithms with limited data are being used in domains such as systems biology and neuroscience to gain insight into the underlying processes that produce observed data. Learning reliable networks from limited data is difficult, therefore transfer learning can improve the robustness of learned networks by leveraging data from related tasks. Existing transfer learning algorithms for Bayesian network structure learning give a single maximum a posteriori estimate of network models. Yet, many other models may be equally likely, and so a more informative result i…
IBM Research（IBM研究院）；Samsung AI Research（三星人工智能研究院）
This study concerns the formulation and application of Bayesian optimal experimental design to symbolic discovery, which is the inference from observational data of predictive models taking general functional forms. We apply constrained first-order methods to optimize an appropriate selection criterion, using Hamiltonian Monte Carlo to sample from the prior. A step for computing the predictive distribution, involving convolution, is computed via either numerical integration, or via fast transform methods.
Rensselaer Polytechnic Institute（伦斯勒理工学院）；Northeast Normal University（东北师范大学）
Causal discovery is to learn cause-effect relationships among variables given observational data and is important for many applications. Existing causal discovery methods assume data sufficiency, which may not be the case in many real world datasets. As a result, many existing causal discovery methods can fail under limited data. In this work, we propose Bayesian-augmented frequentist independence tests to improve the performance of constraint-based causal discovery methods under insufficient data: 1) We firstly introduce a Bayesian method to estimate mutual information (MI), based on which we…
Iowa State University（爱荷华州立大学）；Sage Bionetworks；Georgia Institute of Technology（佐治亚理工学院）
Exact Bayesian structure discovery in Bayesian networks requires exponential time and space. Using dynamic programming (DP), the fastest known sequential algorithm computes the exact posterior probabilities of structural features in $O(2(d+1)n2^n)$ time and space, if the number of nodes (variables) in the Bayesian network is $n$ and the in-degree (the number of parents) per node is bounded by a constant $d$. Here we present a parallel algorithm capable of computing the exact posterior probabilities for all $n(n-1)$ edges with optimal parallel space efficiency and nearly optimal parallel time e…
Stanford University（斯坦福大学）；Facebook AI Research（Facebook人工智能研究院）；University of California, Los Angeles（加州大学洛杉矶分校）
A structural equation model (SEM) is an effective framework to reason over causal relationships represented via a directed acyclic graph (DAG). Recent advances have enabled effective maximum-likelihood point estimation of DAGs from observational data. However, a point estimate may not accurately capture the uncertainty in inferring the underlying graph in practical scenarios, wherein the true DAG is non-identifiable and/or the observed dataset is limited. We propose Bayesian Causal Discovery Nets (BCD Nets), a variational inference framework for estimating a distribution over DAGs characterizi…
Helsinki Institute for Information Technology HIIT（赫尔辛基信息技术研究所HIIT）；University of Helsinki（赫尔辛基大学）
We present a new Markov chain Monte Carlo method for estimating posterior probabilities of structural features in Bayesian networks. The method draws samples from the posterior distribution of partial orders on the nodes; for each sampled partial order, the conditional probabilities of interest are computed exactly. We give both analytical and empirical results that suggest the superiority of the new method compared to previous methods, which sample either directed acyclic graphs or linear orders on the nodes.
Discovering and parameterising latent confounders represent important and challenging problems in causal structure learning and density estimation respectively. In this paper, we focus on both discovering and learning the distribution of latent confounders. This task requires solutions that come from different areas of statistics and machine learning. We combine elements of variational Bayesian methods, expectation-maximisation, hill-climbing search, and structure learning under the assumption of causal insufficiency. We propose two learning strategies; one that maximises model selection accur…
Layer 6 AI（Layer 6人工智能公司）；University of Toronto（多伦多大学）；Vector Institute（向量研究所）
Skills or low-level policies in reinforcement learning are temporally extended actions that can speed up learning and enable complex behaviours. Recent work in offline reinforcement learning and imitation learning has proposed several techniques for skill discovery from a set of expert trajectories. While these methods are promising, the number K of skills to discover is always a fixed hyperparameter, which requires either prior knowledge about the environment or an additional parameter search to tune it. We first propose a method for offline learning of options (a particular skill framework) …
ActiveEon；University of Beira Interior（贝拉英特拉大学）；Université Clermont Auvergne（克莱蒙奥弗涅大学）；Université de La Rochelle（拉罗谢尔大学）
Finding the best mathematical equation to deal with the different challenges found in complex scenarios requires a thorough understanding of the scenario and a trial and error process carried out by experts. In recent years, most state-of-the-art equation discovery methods have been widely applied in modeling and identification systems. However, equation discovery approaches can be very useful in computer vision, particularly in the field of feature extraction. In this paper, we focus on recent AI advances to present a novel framework for automatically discovering equations from scratch with l…
Eindhoven University of Technology（埃因霍温理工大学）；GN Hearing（GN听力公司）
The benefits of automating design cycles for Bayesian inference-based algorithms are becoming increasingly recognized by the machine learning community. As a result, interest in probabilistic programming frameworks has much increased over the past few years. This paper explores a specific probabilistic programming paradigm, namely message passing in Forney-style factor graphs (FFGs), in the context of automated design of efficient Bayesian signal processing algorithms. To this end, we developed "ForneyLab" (https://github.com/biaslab/ForneyLab.jl) as a Julia toolbox for message passing-based i…
Northeastern University（东北大学）；Mitsubishi Electric Research Laboratories (MERL)（三菱电机研究实验室（MERL））
Learning data representations that capture task-related features, but are invariant to nuisance variations remains a key challenge in machine learning. We introduce an automated Bayesian inference framework, called AutoBayes, that explores different graphical models linking classifier, encoder, decoder, estimator and adversarial network blocks to optimize nuisance-invariant machine learning pipelines. AutoBayes also enables learning disentangled representations, where the latent variable is split into multiple pieces to impose various relationships with the nuisance variation and task labels. …
The automation of posterior inference in Bayesian data analysis has enabled experts and nonexperts alike to use more sophisticated models, engage in faster exploratory modeling and analysis, and ensure experimental reproducibility. However, standard automated posterior inference algorithms are not tractable at the scale of massive modern datasets, and modifications to make them so are typically model-specific, require expert tuning, and can break theoretical guarantees on inferential quality. Building on the Bayesian coresets framework, this work instead takes advantage of data redundancy to s…
This paper proposes a methodology to estimate uncertainty in automated vehicle (AV) dynamics in real time via Bayesian inference. Based on the estimated uncertainty, the method aims to continuously monitor the car-following (CF) performance of the AV to support strategic actions to maintain a desired performance. Our methodology consists of three sequential components: (i) the Stochastic Gradient Langevin Dynamics (SGLD) is adopted to estimate parameter uncertainty relative to vehicular dynamics in real time, (ii) dynamic monitoring of car-following stability (local and string-wise), and (iii)…
Washington University in St. Louis（圣路易斯华盛顿大学）；University of Oxford（牛津大学）
We present a novel technique for tailoring Bayesian quadrature (BQ) to model selection. The state-of-the-art for comparing the evidence of multiple models relies on Monte Carlo methods, which converge slowly and are unreliable for computationally expensive models. Previous research has shown that BQ offers sample efficiency superior to Monte Carlo in computing the evidence of an individual model. However, applying BQ directly to model comparison may waste computation producing an overly-accurate estimate for the evidence of a clearly poor model. We propose an automated and efficient algorithm …
The problem of estimating event truths from conflicting agent opinions in a social network is investigated. An autoencoder learns the complex relationships between event truths, agent reliabilities and agent observations. A Bayesian network model is proposed to guide the learning process by modeling the relationship of the autoencoder's outputs with different variables. At the same time, it also models the social relationships between agents in the network. The proposed approach is unsupervised and is applicable when ground truth labels of events are unavailable. A variational inference method…
Chalmers University of Technology（查尔姆斯理工大学）；AstraZeneca AB（阿斯利康公司）
We study the problem of performing automated experiment design for drug screening through Bayesian inference and optimisation. In particular, we compare and contrast the behaviour of linear-Gaussian models and Gaussian processes, when used in conjunction with upper confidence bound algorithms, Thompson sampling, or bounded horizon tree search. We show that non-myopic sophisticated exploration techniques using sparse tree search have a distinct advantage over methods such as Thompson sampling or upper confidence bounds in this setting. We demonstrate the significant superiority of the approach …
We investigate the problem of truth discovery based on opinions from multiple agents who may be unreliable or biased. We consider the case where agents' reliabilities or biases are correlated if they belong to the same community, which defines a group of agents with similar opinions regarding a particular event. An agent can belong to different communities for different events, and these communities are unknown a priori. We incorporate knowledge of the agents' social network in our truth discovery framework and develop Laplace variational inference methods to estimate agents' reliabilities, co…
In Bayesian Networks (BNs), the direction of edges is crucial for causal reasoning and inference. However, Markov equivalence class considerations mean it is not always possible to establish edge orientations, which is why many BN structure learning algorithms cannot orientate all edges from purely observational data. Moreover, latent confounders can lead to false positive edges. Relatively few methods have been proposed to address these issues. In this work, we present the hybrid mFGS-BS (majority rule and Fast Greedy equivalence Search with Bayesian Scoring) algorithm for structure learning …
BVSIMC: Bayesian Variable Selection-Guided Inductive Matrix Completion for Improved and Interpretable Drug Discovery
Department of Statistics University of South Carolina（统计学系南卡罗来纳大学）；Department of Biostatistics University of South Carolina（生物统计学系南卡罗来纳大学）；Department of Biostatistics University of Florida（生物统计学系佛罗里达大学）；Department of Surgery University of Florida（外科医学系佛罗里达大学）；Department of Statistics George Mason University（统计学系乔治·梅森大学）
