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Optimization strategies driven by machine learning, such as Bayesian optimization, are being explored across experimental sciences as an efficient alternative to traditional design of experiment. When combined with automated laboratory…

Optimization and Control · Mathematics 2022-10-18 Riley J. Hickman , Matteo Aldeghi , Florian Häse , Alán Aspuru-Guzik

We develop a normative framework for hierarchical model-based policy optimization based on applying second-order methods in the space of all possible state-action paths. The resulting natural path gradient performs policy updates in a…

Machine Learning · Computer Science 2020-01-03 Daniel McNamee

Pharmacodynamic (PD) models are mathematical models of cellular reaction networks that include drug mechanisms of action. These models are useful for studying predictive therapeutic outcomes of novel drug therapies in silico. However, PD…

Molecular Networks · Quantitative Biology 2023-09-27 Natalie M. Isenberg , Susan D. Mertins , Byung-Jun Yoon , Kristofer Reyes , Nathan M. Urban

Precision medicine stands as a transformative approach in healthcare, offering tailored treatments that can enhance patient outcomes and reduce healthcare costs. As understanding of complex disease improves, clinical trials are being…

Methodology · Statistics 2024-05-15 Lara Maleyeff , Shirin Golchi , Erica E. M. Moodie , Marie Hudson

Development and optimization of biopharmaceutical production processes with cell cultures is cost- and time-consuming and often performed rather empirically. Efficient optimization of multiple-objectives like process time, viable cell…

Machine Learning · Computer Science 2022-05-09 Tanja Hernández Rodríguez , Anton Sekulic , Markus Lange-Hegermann , Björn Frahm

Bayesian optimization has become widely popular across various experimental sciences due to its favorable attributes: it can handle noisy data, perform well with relatively small datasets, and provide adaptive suggestions for sequential…

Other Quantitative Biology · Quantitative Biology 2025-08-15 Maximilian Siska , Emma Pajak , Katrin Rosenthal , Antonio del Rio Chanona , Eric von Lieres , Laura Marie Helleckes

Complex robot navigation and control problems can be framed as policy search problems. However, interactive learning in uncertain environments can be expensive, requiring the use of data-efficient methods. Bayesian optimization is an…

Machine Learning · Computer Science 2025-01-29 Javier Garcia-Barcos , Ruben Martinez-Cantin

Randomized controlled experiments assess new policy impacts on performance metrics to inform launch decisions. Traditional approaches evaluate metrics independently despite correlations, and mixed results (e.g., positive revenue impact,…

Applications · Statistics 2026-01-29 Hoiyi Ng , Guido Imbens

Optimizing discrete black-box functions is key in several domains, e.g. protein engineering and drug design. Due to the lack of gradient information and the need for sample efficiency, Bayesian optimization is an ideal candidate for these…

The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal…

Machine Learning · Computer Science 2020-08-04 Lidan Wang , Franck Dernoncourt , Trung Bui

We consider the problem of inferring the values of an arbitrary set of variables (e.g., risk of diseases) given other observed variables (e.g., symptoms and diagnosed diseases) and high-dimensional signals (e.g., MRI images or EEG). This is…

Machine Learning · Statistics 2019-02-07 Hao Wang , Chengzhi Mao , Hao He , Mingmin Zhao , Tommi S. Jaakkola , Dina Katabi

Modern epidemiological analytics increasingly use machine learning models that offer strong prediction but often lack calibrated uncertainty. Bayesian methods provide principled uncertainty quantification, yet are viewed as difficult to…

Machine Learning · Statistics 2025-11-18 Debashis Chatterjee

This paper proposes a new general approach based on Bayesian networks to model the human behaviour. This approach represents human behaviour with probabilistic cause-effect relations based on knowledge, but also with conditional…

Artificial Intelligence · Computer Science 2016-05-20 Khadija Tijani , Stephane Ploix , Benjamin Haas , Julie Dugdale , Quoc Dung Ngo

Mechanistic models can provide an intuitive and interpretable explanation of network growth by specifying a set of generative rules. These rules can be defined by domain knowledge about real-world mechanisms governing network growth or may…

Social and Information Networks · Computer Science 2025-12-04 Maxwell H Wang , Till Hoffmann , Jukka-Pekka Onnela

While existing mathematical descriptions can accurately account for phenomena at microscopic scales (e.g. molecular dynamics), these are often high-dimensional, stochastic and their applicability over macroscopic time scales of physical…

Machine Learning · Statistics 2016-09-08 P. S. Koutsourelakis , Elias Bilionis

Discovering novel materials with desired properties is essential for driving innovation. Industry 4.0 and smart manufacturing have promised transformative advances in this area through real-time data integration and automated production…

Machine Learning · Computer Science 2025-04-08 Avijit Saha Asru , Hamed Khosravi , Imtiaz Ahmed , Abdullahil Azeem

We present an online model-based reinforcement learning algorithm suitable for controlling complex robotic systems directly in the real world. Unlike prevailing sim-to-real pipelines that rely on extensive offline simulation and model-free…

Robotics · Computer Science 2026-05-07 Fang Nan , Hao Ma , Qinghua Guan , Josie Hughes , Michael Muehlebach , Marco Hutter

Accurate modeling of bacterial biofilm growth is essential for understanding their complex dynamics in biomedical, environmental, and industrial settings. These dynamics are shaped by a variety of environmental influences, including the…

Computational Engineering, Finance, and Science · Computer Science 2025-12-18 Lukas Fritsch , Hendrik Geisler , Jan Grashorn , Felix Klempt , Meisam Soleimani , Matteo Broggi , Philipp Junker , Michael Beer

Metabolic cybergenetics is a promising concept that interfaces gene expression and cellular metabolism with computers for real-time dynamic metabolic control. The focus is on control at the transcriptional level, serving as a means to…

Systems and Control · Electrical Eng. & Systems 2024-04-15 Sebastián Espinel-Ríos , José L. Avalos

The increasingly pressing demand of novel drugs (e.g., gene therapies for personalized cancer care, ever evolving vaccines) with unprecedented levels of personalization, has put a remarkable pressure on the traditionally long time required…

Quantitative Methods · Quantitative Biology 2022-06-29 Wei Xie , Giulia Pedrielli