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T cell receptor (TCR) recognition of peptide-MHC (pMHC) complexes is a central component of adaptive immunity, with implications for vaccine design, cancer immunotherapy, and autoimmune disease. While recent advances in machine learning…

定量方法 · 定量生物学 2026-03-09 Jiarui Li , Zixiang Yin , Zhengming Ding , Samuel J. Landry , Ramgopal R. Mettu

To tackle interpretability in deep learning, we present a novel framework to jointly learn a predictive model and its associated interpretation model. The interpreter provides both local and global interpretability about the predictive…

机器学习 · 计算机科学 2022-02-24 Jayneel Parekh , Pavlo Mozharovskyi , Florence d'Alché-Buc

Graph neural networks (GNNs) are increasingly used to model biological systems, yet the reliability of post-hoc explanation methods for recovering meaningful molecular mechanisms remains unclear. Here, we systematically evaluate four widely…

分子网络 · 定量生物学 2026-05-22 Kyle Higgins , Ivan Laponogov , Dennis Veselkov , Kirill Veselkov

Explainability of deep learning methods is imperative to facilitate their clinical adoption in digital pathology. However, popular deep learning methods and explainability techniques (explainers) based on pixel-wise processing disregard…

The Large Hadron Collider at CERN produces immense volumes of complex data from high-energy particle collisions, demanding sophisticated analytical techniques for effective interpretation. Neural Networks, including Graph Neural Networks,…

Graph Neural Networks (GNNs) have emerged as the predominant approach for learning over graph-structured data. However, most GNNs operate as black-box models and require post-hoc explanations, which may not suffice in high-stakes scenarios…

机器学习 · 计算机科学 2025-10-14 Maya Bechler-Speicher , Amir Globerson , Ran Gilad-Bachrach

ChatGPT, as a recently launched large language model (LLM), has shown superior performance in various natural language processing (NLP) tasks. However, two major limitations hinder its potential applications: (1) the inflexibility of…

计算与语言 · 计算机科学 2023-09-20 Yucheng Shi , Hehuan Ma , Wenliang Zhong , Qiaoyu Tan , Gengchen Mai , Xiang Li , Tianming Liu , Junzhou Huang

When we deploy machine learning models in high-stakes medical settings, we must ensure these models make accurate predictions that are consistent with known medical science. Inherently interpretable networks address this need by explaining…

计算机视觉与模式识别 · 计算机科学 2021-10-06 Alina Jade Barnett , Fides Regina Schwartz , Chaofan Tao , Chaofan Chen , Yinhao Ren , Joseph Y. Lo , Cynthia Rudin

Data in tabular format is frequently occurring in real-world applications. Graph Neural Networks (GNNs) have recently been extended to effectively handle such data, allowing feature interactions to be captured through representation…

机器学习 · 计算机科学 2024-08-14 Amr Alkhatib , Sofiane Ennadir , Henrik Boström , Michalis Vazirgiannis

Graph Neural Networks (GNNs) have shown great ability in modeling graph-structured data for various domains. However, GNNs are known as black-box models that lack interpretability. Without understanding their inner working, we cannot fully…

机器学习 · 计算机科学 2022-10-06 Enyan Dai , Suhang Wang

The histopathological analysis of whole-slide images (WSIs) is fundamental to cancer diagnosis but is a time-consuming and expert-driven process. While deep learning methods show promising results, dominant patch-based methods artificially…

图像与视频处理 · 电气工程与系统科学 2025-10-08 Alexander Weers , Alexander H. Berger , Laurin Lux , Peter Schüffler , Daniel Rueckert , Johannes C. Paetzold

Recently, subgraphs-enhanced Graph Neural Networks (SGNNs) have been introduced to enhance the expressive power of Graph Neural Networks (GNNs), which was proved to be not higher than the 1-dimensional Weisfeiler-Leman isomorphism test. The…

机器学习 · 计算机科学 2023-01-20 Michele Guerra , Indro Spinelli , Simone Scardapane , Filippo Maria Bianchi

The growing adoption of Graph Neural Networks (GNNs) in high-stakes domains like healthcare and finance demands reliable explanations of their decision-making processes. While inherently interpretable GNN architectures like Graph…

机器学习 · 计算机科学 2025-05-27 Rishabh Bhattacharya , Hari Shankar , Vaishnavi Shivkumar , Ponnurangam Kumaraguru

Although neural networks have seen tremendous success as predictive models in a variety of domains, they can be overly confident in their predictions on out-of-distribution (OOD) data. To be viable for safety-critical applications, like…

机器人学 · 计算机科学 2022-11-17 Masha Itkina , Mykel J. Kochenderfer

Concept-Based Models (CBMs) are a class of deep learning models that provide interpretability by explaining predictions through high-level concepts. These models first predict concepts and then use them to perform a downstream task.…

机器学习 · 计算机科学 2025-06-27 David Debot , Pietro Barbiero , Gabriele Dominici , Giuseppe Marra

Without any means of interpretation, neural networks that predict molecular properties and bioactivities are merely black boxes. We will unravel these black boxes and will demonstrate approaches to understand the learned representations…

机器学习 · 计算机科学 2019-03-19 Kristina Preuer , Günter Klambauer , Friedrich Rippmann , Sepp Hochreiter , Thomas Unterthiner

While concept-based interpretability methods have traditionally focused on local explanations of neural network predictions, we propose a novel framework and interactive tool that extends these methods into the domain of mechanistic…

机器学习 · 计算机科学 2025-07-09 Sofiia Chorna , Kateryna Tarelkina , Eloïse Berthier , Gianni Franchi

In this paper, we introduce a novel interpreting framework that learns an interpretable model based on an ontology-based sampling technique to explain agnostic prediction models. Different from existing approaches, our algorithm considers…

机器学习 · 计算机科学 2020-04-02 Phung Lai , NhatHai Phan , Han Hu , Anuja Badeti , David Newman , Dejing Dou

With the growing use of deep learning methods, particularly graph neural networks, which encode intricate interconnectedness information, for a variety of real tasks, there is a necessity for explainability in such settings. In this paper,…

机器学习 · 计算机科学 2022-11-04 Harsh Patel , Shivam Sahni

Link prediction in heterogeneous networks is crucial for understanding the intricacies of network structures and forecasting their future developments. Traditional methodologies often face significant obstacles, including…

计算工程、金融与科学 · 计算机科学 2025-01-07 Shengming Zhang , Le Zhang , Jingbo Zhou , Hui Xiong