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The design of novel molecules with desired properties is a key challenge in drug discovery and materials science. Traditional methods rely on trial-and-error, while recent deep learning approaches have accelerated molecular generation.…

Machine Learning · Computer Science 2025-03-10 Md Atik Ahamed , Qiang Ye , Qiang Cheng

Although understanding and characterizing causal effects have become essential in observational studies, it is challenging when the confounders are high-dimensional. In this article, we develop a general framework $\textit{CausalEGM}$ for…

Machine Learning · Statistics 2023-03-20 Qiao Liu , Zhongren Chen , Wing Hung Wong

Healthcare decision-making requires not only accurate predictions but also insights into how factors influence patient outcomes. While traditional Machine Learning (ML) models excel at predicting outcomes, such as identifying high risk…

Machine Learning · Computer Science 2025-01-28 Sheresh Zahoor , Pietro Liò , Gaël Dias , Mohammed Hasanuzzaman

Deep neural networks are increasingly being used for the analysis of medical images. However, most works neglect the uncertainty in the model's prediction. We propose an uncertainty-aware deep kernel learning model which permits the…

Machine Learning · Computer Science 2021-06-11 Zhiliang Wu , Yinchong Yang , Jindong Gu , Volker Tresp

Machine learning models achieve state-of-the-art performance on many supervised learning tasks. However, prior evidence suggests that these models may learn to rely on shortcut biases or spurious correlations (intuitively, correlations that…

Machine Learning · Computer Science 2021-08-31 Sindhu C. M. Gowda , Shalmali Joshi , Haoran Zhang , Marzyeh Ghassemi

We introduce a new family of graphical models that consists of graphs with possibly directed, undirected and bidirected edges but without directed cycles. We show that these models are suitable for representing causal models with additive…

Machine Learning · Statistics 2017-05-30 Jose M. Peña , Marcus Bendtsen

Explainable artificial intelligence (XAI) has helped elucidate the internal mechanisms of machine learning algorithms, bolstering their reliability by demonstrating the basis of their predictions. Several XAI models consider causal…

Machine Learning · Computer Science 2024-04-30 Daisuke Takahashi , Shohei Shimizu , Takuma Tanaka

Deep generative models (DGM) are neural networks with many hidden layers trained to approximate complicated, high-dimensional probability distributions using a large number of samples. When trained successfully, we can use the DGMs to…

Machine Learning · Computer Science 2021-04-13 Lars Ruthotto , Eldad Haber

We introduce CausaLab, a scalable environment for evaluating interactive causal discovery by LLM agents. Unlike prior evaluations, CausaLab evaluates both whether an agent can solve a problem using causal evidence and whether its answer is…

Artificial Intelligence · Computer Science 2026-05-29 Junlin Yang , Dylan Zhang , Xiangchen Song , Qirun Dai , Xiao Liu , Yuen Chen , Aniket Vashishtha , Jing Shi , Chenhao Tan , Hao Peng

Modern machine learning (ML) methods typically fail to adequately capture causal information. Consequently, such models do not handle data distributional shifts, are vulnerable to adversarial examples, and often learn spurious correlations.…

Quantum Physics · Physics 2026-01-27 Rishi Goel , Casey R. Myers , Sally Shrapnel

Planning-oriented end-to-end driving models show great promise, yet they fundamentally learn statistical correlations instead of true causal relationships. This vulnerability leads to causal confusion, where models exploit dataset biases as…

Computer Vision and Pattern Recognition · Computer Science 2026-04-13 Jiacheng Tang , Zhiyuan Zhou , Zhuolin He , Jia Zhang , Kai Zhang , Jian Pu

In medical imaging, particularly in early disease detection and prognosis tasks, discerning the rationale behind an AI model's predictions is crucial for evaluating the reliability of its decisions. Conventional explanation methods face…

Computer Vision and Pattern Recognition · Computer Science 2024-06-28 Yingying Fang , Zihao Jin , Xiaodan Xing , Simon Walsh , Guang Yang

Learning causal relationships from time series data is an important but challenging problem. Existing synthetic datasets often contain hidden artifacts that can be exploited by causal discovery methods, reducing their usefulness for…

Machine Learning · Computer Science 2026-03-23 Xiaoyu He , Petr Ryšavý , Jakub Mareček

The use of machine learning for statistical modeling (and thus, generative modeling) has grown in popularity with the proliferation of time series models, text-to-image models, and especially large language models. Fundamentally, the goal…

Statistical Finance · Quantitative Finance 2024-08-06 Achintya Gopal

Causal machine learning (ML) offers flexible, data-driven methods for predicting treatment outcomes including efficacy and toxicity, thereby supporting the assessment and safety of drugs. A key benefit of causal ML is that it allows for…

Long-sequence causal reasoning seeks to uncover causal relationships within extended time series data but is hindered by complex dependencies and the challenges of validating causal links. To address the limitations of large-scale language…

Computation and Language · Computer Science 2025-01-03 Yuxuan Zhang , Yulong Li , Zichen Yu , Feilong Tang , Zhixiang Lu , Chong Li , Kang Dang , Jionglong Su

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

Despite the success of deep learning in dermoscopy image analysis, its inherent black-box nature hinders clinical trust, motivating the use of prototypical networks for case-based visual transparency. However, inevitable selection bias in…

Image and Video Processing · Electrical Eng. & Systems 2026-03-02 Junhao Jia , Yueyi Wu , Huangwei Chen , Haodong Jing , Haishuai Wang , Jiajun Bu , Lei Wu

Recent advancements in generative models have revolutionized the field of artificial intelligence, enabling the creation of highly-realistic and detailed images. In this study, we propose a novel Mask Conditional Text-to-Image Generative…

Computer Vision and Pattern Recognition · Computer Science 2024-10-02 Rami Skaik , Leonardo Rossi , Tomaso Fontanini , Andrea Prati

Inferring causal structures from experimentation is a central task in many domains. For example, in biology, recent advances allow us to obtain single-cell expression data under multiple interventions such as drugs or gene knockouts.…

Machine Learning · Computer Science 2023-02-24 Alexander Hägele , Jonas Rothfuss , Lars Lorch , Vignesh Ram Somnath , Bernhard Schölkopf , Andreas Krause