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Despite their success and widespread adoption, the opaque nature of deep neural networks (DNNs) continues to hinder trust, especially in critical applications. Current interpretability solutions often yield inconsistent or oversimplified…

Machine Learning · Computer Science 2024-10-10 Alec F. Diallo , Vaishak Belle , Paul Patras

Gene regulatory networks (GRNs) play a central role in cellular decision-making. Understanding their structure and how it impacts their dynamics constitutes thus a fundamental biological question. GRNs are frequently modeled as Boolean…

Molecular Networks · Quantitative Biology 2024-01-19 Claus Kadelka , Taras-Michael Butrie , Evan Hilton , Jack Kinseth , Addison Schmidt , Haris Serdarevic

Mechanistic interpretability aims to explain neural model behaviour by reverse-engineering learned computational structure into human-understandable components. Without a formal framework, however, mechanistic explanations cannot be…

Machine Learning · Computer Science 2026-05-12 Ward Gauderis , Thomas Dooms , Steven T. Holmer , Kola Ayonrinde , Geraint A. Wiggins

Discovering patterns in data that best describe the differences between classes allows to hypothesize and reason about class-specific mechanisms. In molecular biology, for example, this bears promise of advancing the understanding of…

Machine Learning · Computer Science 2023-12-08 Nils Philipp Walter , Jonas Fischer , Jilles Vreeken

We study learning of recurrent neural networks that produce temporal sequences consisting of the concatenation of re-usable "motifs". In the context of neuroscience or robotics, these motifs would be the motor primitives from which complex…

Machine Learning · Computer Science 2020-06-25 Laureline Logiaco , G. Sean Escola

Deep learning based methods hold state-of-the-art results in image denoising, but remain difficult to interpret due to their construction from poorly understood building blocks such as batch-normalization, residual learning, and feature…

Image and Video Processing · Electrical Eng. & Systems 2021-03-09 Nikola Janjušević , Amirhossein Khalilian-Gourtani , Yao Wang

Drug discovery aims to find novel compounds with specified chemical property profiles. In terms of generative modeling, the goal is to learn to sample molecules in the intersection of multiple property constraints. This task becomes…

Machine Learning · Computer Science 2020-07-06 Wengong Jin , Regina Barzilay , Tommi Jaakkola

Given the increasing volume and quality of genomics data, extracting new insights requires interpretable machine-learning models. This work presents Genomic Interpreter: a novel architecture for genomic assay prediction. This model…

Machine Learning · Computer Science 2023-06-29 Zehui Li , Akashaditya Das , William A V Beardall , Yiren Zhao , Guy-Bart Stan

In recent years there has been a considerable amount of research on local post hoc explanations for neural networks. However, work on building interpretable neural architectures has been relatively sparse. In this paper, we present a novel…

Machine Learning · Computer Science 2025-06-09 Isha Puri , Amit Dhurandhar , Tejaswini Pedapati , Kartikeyan Shanmugam , Dennis Wei , Kush R. Varshney

One of the most important concepts in biological network analysis is that of network motifs, which are patterns of interconnections that occur in a given network at a frequency higher than expected in a random network. In this work we are…

Discrete Mathematics · Computer Science 2020-05-29 Diego P Rubert , Eloi Araujo , Marco A Stefanes , Jens Stoye , Fábio V Martinez

Taking inspiration from biological evolution, we explore the idea of "Can deep neural networks evolve naturally over successive generations into highly efficient deep neural networks?" by introducing the notion of synthesizing new highly…

Computer Vision and Pattern Recognition · Computer Science 2017-02-08 Mohammad Javad Shafiee , Akshaya Mishra , Alexander Wong

A determinant property of the structure of a biological network is the distribution of local connectivity patterns, i.e., network motifs. In this work, a method for creating directed, unweighted networks while promoting a certain…

Social and Information Networks · Computer Science 2016-07-29 Tuomo Mäki-Marttunen

Deep learning models have gained great popularity in statistical modeling because they lead to very competitive regression models, often outperforming classical statistical models such as generalized linear models. The disadvantage of deep…

Machine Learning · Computer Science 2021-07-26 Ronald Richman , Mario V. Wüthrich

Interpretable graph neural networks (XGNNs ) are widely adopted in various scientific applications involving graph-structured data. Existing XGNNs predominantly adopt the attention-based mechanism to learn edge or node importance for…

Machine Learning · Computer Science 2024-06-13 Yongqiang Chen , Yatao Bian , Bo Han , James Cheng

Mechanistic Interpretability aims to understand neural networks through causal explanations. We argue for the Explanatory View Hypothesis: that Mechanistic Interpretability research is a principled approach to understanding models because…

Machine Learning · Computer Science 2025-05-05 Kola Ayonrinde , Louis Jaburi

Due to the widespread use of complex machine learning models in real-world applications, it is becoming critical to explain model predictions. However, these models are typically black-box deep neural networks, explained post-hoc via…

Machine Learning · Computer Science 2022-10-20 Filip Radenovic , Abhimanyu Dubey , Dhruv Mahajan

Despite substantial efforts, neural network interpretability remains an elusive goal, with previous research failing to provide succinct explanations of most single neurons' impact on the network output. This limitation is due to the…

Machine Learning · Computer Science 2024-02-01 Simon C. Marshall , Jan H. Kirchner

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Biomolecules · Quantitative Biology 2023-10-10 Apakorn Kengkanna , Masahito Ohue

Interpretability of machine learning is defined as the extent to which humans can comprehend the reason of a decision. However, a neural network is not considered interpretable due to the ambiguity in its decision-making process. Therefore,…

Machine Learning · Computer Science 2020-03-30 Yusuke Kubo , Yuto Komori , Toyonobu Okuyama , Hiroshi Tokieda

Complex networks can often be decomposed into less complex sub-networks whose structures can give hints about the functional organization of the network as a whole. However, these structural motifs can only tell one part of the functional…

Molecular Networks · Quantitative Biology 2015-05-20 Jifeng Qian , Arend Hintze , Christoph Adami