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Understanding how small molecules perturb gene expression is essential for uncovering drug mechanisms, predicting off-target effects, and identifying repurposing opportunities. While prior deep learning frameworks have integrated multimodal…

Machine Learning · Computer Science 2026-01-01 Pascal Passigan , Kevin Zhu , Angelina Ning

A main challenge of data-driven sciences is how to make maximal use of the progressively expanding databases of experimental datasets in order to keep research cumulative. We introduce the idea of a modeling-based dataset retrieval engine…

Quantitative Methods · Quantitative Biology 2015-06-19 Ali Faisal , Jaakko Peltonen , Elisabeth Georgii , Johan Rung , Samuel Kaski

Causal machine learning (CML) has experienced increasing popularity in healthcare. Beyond the inherent capabilities of adding domain knowledge into learning systems, CML provides a complete toolset for investigating how a system would react…

Machine Learning · Computer Science 2022-06-01 Pedro Sanchez , Jeremy P. Voisey , Tian Xia , Hannah I. Watson , Alison Q. ONeil , Sotirios A. Tsaftaris

To discover new drugs is to seek and to prove causality. As an emerging approach leveraging human knowledge and creativity, data, and machine intelligence, causal inference holds the promise of reducing cognitive bias and improving decision…

Quantitative Methods · Quantitative Biology 2025-04-09 Tom Michoel , Jitao David Zhang

Many benchmarks for automated causal inference evaluate a system's performance based on a single numerical output, such as an Average Treatment Effect (ATE). This approach conflates two distinct steps in causal analysis: identification -…

Artificial Intelligence · Computer Science 2026-05-15 Ayush Sawarni , Jiyuan Tan , Vasilis Syrgkanis

Objective: The growing availability of large-scale observational clinical datasets and challenges in conducting randomized controlled trials have spurred enthusiasm in using causal machine learning (ML) for causal inference in observational…

Computer-aided diagnosis (CAD), a vibrant medical imaging research field, is expanding quickly. Because errors in medical diagnostic systems might lead to seriously misleading medical treatments, major efforts have been made in recent years…

Machine Learning · Computer Science 2023-08-04 Farzaneh Tajidini , Mohammad-Javad Kheiri

From simulating galaxy formation to viral transmission in a pandemic, scientific models play a pivotal role in developing scientific theories and supporting government policy decisions that affect us all. Given these critical applications,…

Software Engineering · Computer Science 2023-07-03 Andrew G. Clark , Michael Foster , Benedikt Prifling , Neil Walkinshaw , Robert M. Hierons , Volker Schmidt , Robert D. Turner

The reliability of controlled experiments, commonly referred to as "A/B tests," is often compromised by network interference, where the outcomes of individual units are influenced by interactions with others. Significant challenges in this…

Machine Learning · Statistics 2024-07-02 Yuan Yuan , Kristen M. Altenburger

Research around AI for Science has seen significant success since the rise of deep learning models over the past decade, even with longstanding challenges such as protein structure prediction. However, this fast development inevitably made…

Artificial Intelligence · Computer Science 2022-12-27 Kieran Didi , Matej Zečević

Celcomen leverages a mathematical causality framework to disentangle intra- and inter- cellular gene regulation programs in spatial transcriptomics and single-cell data through a generative graph neural network. It can learn gene-gene…

Causal discovery aims to automatically uncover causal relationships from data, a capability with significant potential across many scientific disciplines. However, its real-world applications remain limited. Current methods often rely on…

Biology is at the precipice of a new era where AI accelerates and amplifies the ability to study how cells operate, organize, and work as systems, revealing why disease happens and how to correct it. Organizations globally are prioritizing…

Causal discovery, the task of automatically constructing a causal model from data, is of major significance across the sciences. Evaluating the performance of causal discovery algorithms should ideally involve comparing the inferred models…

Artificial Intelligence · Computer Science 2021-08-26 Maxime Peyrard , Robert West

Despite theoretical advantages, causal methods for Gene Regulatory Network (GRN) inference from single-cell RNA-seq data consistently fail to match or outperform correlation-based baselines in many realistic benchmarks, a persistent puzzle…

Machine Learning · Computer Science 2026-05-07 Miguel Fernandez-de-Retana , Ruben Sanchez-Corcuera , Unai Zulaika , Aritz Bilbao-Jayo , Aitor Almeida

Causality and causal inference have emerged as core research areas at the interface of modern statistics and domains including biomedical sciences, social sciences, computer science, and beyond. The field's inherently interdisciplinary…

Methodology · Statistics 2025-08-26 Carlos Cinelli , Avi Feller , Guido Imbens , Edward Kennedy , Sara Magliacane , Jose Zubizarreta

Gene and protein networks are very important to model complex large-scale systems in molecular biology. Inferring or reverseengineering such networks can be defined as the process of identifying gene/protein interactions from experimental…

Machine Learning · Computer Science 2017-03-10 Stefano Beretta , Mauro Castelli , Ivo Goncalves , Ivan Merelli , Daniele Ramazzotti

Causal discovery, the task of inferring causal structure from data, has the potential to uncover mechanistic insights from biological experiments, especially those involving perturbations. However, causal discovery algorithms over larger…

Machine Learning · Computer Science 2025-04-01 Menghua Wu , Yujia Bao , Regina Barzilay , Tommi Jaakkola

A major challenge in biomedical data science is to identify the causal genes underlying complex genetic diseases. Despite the massive influx of genome sequencing data, identifying disease-relevant genes remains difficult as individuals with…

Genomics · Quantitative Biology 2020-01-20 Borislav H. Hristov , Bernard Chazelle , Mona Singh

Understanding the molecular processes that drive cellular life is a fundamental question in biological research. Ambitious programs have gathered a number of molecular datasets on large populations. To decipher the complex cellular…

Genomics · Quantitative Biology 2023-03-22 Myriam Bontonou , Anaïs Haget , Maria Boulougouri , Jean-Michel Arbona , Benjamin Audit , Pierre Borgnat