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Bayesian optimal experimental design (BOED) seeks to maximize the expected information gain (EIG) of experiments. This requires a likelihood estimate, which in many settings is intractable. Simulation-based inference (SBI) provides powerful…

Machine Learning · Computer Science 2026-02-09 Samuel Klein , Willie Neiswanger , Daniel Ratner , Michael Kagan , Sean Gasiorowski

Discovering optimal designs through sequential data collection is essential in many real-world applications. While Bayesian Optimization (BO) has achieved remarkable success in this setting, growing attention has recently turned to…

Machine Learning · Computer Science 2026-04-22 Chih-Yu Chang , Qiyuan Chen , Tianhan Gao , David Fenning , Chinedum Okwudire , Neil Dasgupta , Wei Lu , Raed Al Kontar

In many science and industry settings, a central challenge is designing experiments under time and budget constraints. Bayesian Optimal Experimental Design (BOED) is a paradigm to pick maximally informative designs that has been widely…

Machine Learning · Statistics 2026-04-02 Roubing Tang , Sabina J. Sloman , Samuel Kaski

Artificial neural networks (ANNs) are typically confined to accomplishing pre-defined tasks by learning a set of static parameters. In contrast, biological neural networks (BNNs) can adapt to various new tasks by continually updating the…

Artificial Intelligence · Computer Science 2022-09-20 Fan Wang , Hao Tian , Haoyi Xiong , Hua Wu , Jie Fu , Yang Cao , Yu Kang , Haifeng Wang

The customizable nature of deep learning models have allowed them to be successful predictors in various disciplines. These models are often trained with respect to thousands or millions of instances for complicated problems, but the…

Machine Learning · Computer Science 2019-12-24 Drimik Roy Chowdhury , Muhammad Firmansyah Kasim

In scientific domains -- from biology to the social sciences -- many questions boil down to \textit{What effect will we observe if we intervene on a particular variable?} If the causal relationships (e.g.~a causal graph) are known, it is…

Predicting bioactivity and physical properties of small molecules is a central challenge in drug discovery. Deep learning is becoming the method of choice but studies to date focus on mean accuracy as the main metric. However, to replace…

Machine Learning · Computer Science 2019-07-26 Yao Zhang , Alpha A. Lee

Score-based algorithms that learn the structure of Bayesian networks can be used for both exact and approximate solutions. While approximate learning scales better with the number of variables, it can be computationally expensive in the…

Machine Learning · Computer Science 2022-02-22 Zhigao Guo , Anthony C. Constantinou

Bayesian optimization (BO) is a popular method for optimizing expensive-to-evaluate black-box functions. BO budgets are typically given in iterations, which implicitly assumes each evaluation has the same cost. In fact, in many BO…

Machine Learning · Computer Science 2021-06-14 Eric Hans Lee , David Eriksson , Valerio Perrone , Matthias Seeger

Recurrent neural networks (RNNs) are a powerful approach for time series prediction. However, their performance is strongly affected by their architecture and hyperparameter settings. The architecture optimization of RNNs is a…

Machine Learning · Computer Science 2021-04-26 Andrés Camero , Hao Wang , Enrique Alba , Thomas Bäck

Complex-Valued Neural Networks (CVNNs) have significant advantages in handling tasks that involve complex numbers. However, existing CVNNs are unable to quantify predictive uncertainty. We propose, for the first time, dropout-based Bayesian…

Hardware Architecture · Computer Science 2026-04-23 Zehuan Zhang , Mark Chen , He Li , Wayne Luk

Maximizing a target variable as an operational objective within a structural causal model is a fundamental problem. Causal Bayesian Optimization (CBO) approaches typically achieve this either by performing interventions that modify the…

Machine Learning · Computer Science 2026-02-02 Shaogang Ren , Zihao Wang , Yuzhou Chen , Xiaoning Qian

How should we intervene on an unknown structural equation model to maximize a downstream variable of interest? This setting, also known as causal Bayesian optimization (CBO), has important applications in medicine, ecology, and…

Machine Learning · Computer Science 2023-03-13 Scott Sussex , Anastasiia Makarova , Andreas Krause

Causal discovery is a fundamental problem with applications spanning various areas in science and engineering. It is well understood that solely using observational data, one can only orient the causal graph up to its Markov equivalence…

Machine Learning · Computer Science 2024-10-29 Zihan Zhou , Muhammad Qasim Elahi , Murat Kocaoglu

Bayesian adaptive experimental design is a form of active learning, which chooses samples to maximize the information they give about uncertain parameters. Prior work has shown that other forms of active learning can suffer from active…

We study the problem of learning the causal relationships between a set of observed variables in the presence of latents, while minimizing the cost of interventions on the observed variables. We assume access to an undirected graph $G$ on…

Data Structures and Algorithms · Computer Science 2020-12-29 Raghavendra Addanki , Andrew McGregor , Cameron Musco

We consider learning continuous probabilistic graphical models in the face of missing data. For non-Gaussian models, learning the parameters and structure of such models depends on our ability to perform efficient inference, and can be…

Machine Learning · Computer Science 2012-03-19 Gal Elidan

Bayesian optimal experimental design (BOED) selects experiments to maximize information gain about model parameters. However, in decision-critical settings, reducing parameter uncertainty does not necessarily improve downstream decisions,…

Machine Learning · Computer Science 2026-05-26 Jinwoo Go , Xiaoning Qian , Byung-Jun Yoon

We study the problem of learning Bayesian networks where an $\epsilon$-fraction of the samples are adversarially corrupted. We focus on the fully-observable case where the underlying graph structure is known. In this work, we present the…

Machine Learning · Computer Science 2021-05-13 Yu Cheng , Honghao Lin

Bayesian experimental design (BED) is a tool for guiding experiments founded on the principle of expected information gain. I.e., which experiment design will inform the most about the model can be predicted before experiments in a…

Chemical Physics · Physics 2019-09-10 Eric A. Walker , Kishore Ravisankar