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Retrosynthesis prediction is one of the fundamental challenges in organic synthesis. The task is to predict the reactants given a core product. With the advancement of machine learning, computer-aided synthesis planning has gained…

Chemical Physics · Physics 2022-02-01 Yue Wan , Benben Liao , Chang-Yu Hsieh , Shengyu Zhang

Image decomposition aims to analyze an image into elementary components, which is essential for numerous downstream tasks and also by nature provides certain interpretability to the analysis. Deep learning can be powerful for such tasks,…

Computer Vision and Pattern Recognition · Computer Science 2025-01-03 Sihan Wang , Shangqi Gao , Fuping Wu , Xiahai Zhuang

In model-based reinforcement learning, the transition matrix and reward vector are often estimated from random samples subject to noise. Even if the estimated model is an unbiased estimate of the true underlying model, the value function…

Machine Learning · Computer Science 2023-02-09 Xun Tang , Lexing Ying , Yuhua Zhu

We propose a deep and interpretable probabilistic generative model to analyze glyph shapes in printed Early Modern documents. We focus on clustering extracted glyph images into underlying templates in the presence of multiple confounding…

Machine Learning · Computer Science 2020-05-05 Kartik Goyal , Chris Dyer , Christopher Warren , Max G'Sell , Taylor Berg-Kirkpatrick

In complex inferential tasks like question answering, machine learning models must confront two challenges: the need to implement a compositional reasoning process, and, in many applications, the need for this reasoning process to be…

Computer Vision and Pattern Recognition · Computer Science 2019-03-08 Ronghang Hu , Jacob Andreas , Trevor Darrell , Kate Saenko

The lack of interpretability and transparency are preventing economists from using advanced tools like neural networks in their empirical research. In this paper, we propose a class of interpretable neural network models that can achieve…

Econometrics · Economics 2020-12-01 Yucheng Yang , Zhong Zheng , Weinan E

Neural networks have greatly boosted performance in computer vision by learning powerful representations of input data. The drawback of end-to-end training for maximal overall performance are black-box models whose hidden representations…

Computer Vision and Pattern Recognition · Computer Science 2020-04-29 Patrick Esser , Robin Rombach , Björn Ommer

Mechanistic interpretability is an emerging diagnostic approach for neural models that has gained traction in broader natural language processing domains. This paradigm aims to provide attribution to components of neural systems where…

Information Retrieval · Computer Science 2025-01-20 Andrew Parry , Catherine Chen , Carsten Eickhoff , Sean MacAvaney

Generative models have demonstrated remarkable abilities in generating high-fidelity visual content. In this work, we explore how generative models can further be used not only to synthesize visual content but also to understand the…

Computer Vision and Pattern Recognition · Computer Science 2025-06-25 Yanbo Wang , Justin Dauwels , Yilun Du

Transformer-based models generate hidden states that are difficult to interpret. In this work, we analyze hidden states and modify them at inference, with a focus on motion forecasting. We use linear probing to analyze whether interpretable…

Machine Learning · Computer Science 2025-05-19 Omer Sahin Tas , Royden Wagner

Neural models have demonstrated remarkable performance across diverse ranking tasks. However, the processes and internal mechanisms along which they determine relevance are still largely unknown. Existing approaches for analyzing neural…

Information Retrieval · Computer Science 2025-02-04 Catherine Chen , Jack Merullo , Carsten Eickhoff

The paper considers the problem of performing a task defined on a model parameter that is only observed indirectly through noisy data in an ill-posed inverse problem. A key aspect is to formalize the steps of reconstruction and task as…

Computer Vision and Pattern Recognition · Computer Science 2022-10-11 Jonas Adler , Sebastian Lunz , Olivier Verdier , Carola-Bibiane Schönlieb , Ozan Öktem

Machine-learning models have demonstrated a great ability to learn complex patterns and make predictions. In high-dimensional nonlinear problems of fluid dynamics, data representation often greatly affects the performance and…

Fluid Dynamics · Physics 2022-07-29 Runze Li , Yufei Zhang , Haixin Chen

Mechanistic interpretability aims to understand model behaviors in terms of specific, interpretable features, often hypothesized to manifest as low-dimensional subspaces of activations. Specifically, recent studies have explored subspace…

Machine Learning · Computer Science 2023-12-07 Aleksandar Makelov , Georg Lange , Neel Nanda

Mechanistic interpretability aims to reverse engineer the computation performed by a neural network in terms of its internal components. Although there is a growing body of research on mechanistic interpretation of neural networks, the…

Machine Learning · Computer Science 2025-06-24 Nils Palumbo , Ravi Mangal , Zifan Wang , Saranya Vijayakumar , Corina S. Pasareanu , Somesh Jha

Mechanistic interpretability seeks to reverse engineer a trained neural network by identifying the minimal subset of internal components. We perform a mechanistic interpretability analysis of the Particle Transformer architecture, trained…

High Energy Physics - Phenomenology · Physics 2026-05-12 Saurabh Rai , Sanmay Ganguly

Comprehensible neural network explanations are foundations for a better understanding of decisions, especially when the input data are infused with malicious perturbations. Existing solutions generally mitigate the impact of perturbations…

Machine Learning · Computer Science 2025-02-21 Yicong Li , Kuanjiu Zhou , Shuo Yu , Qiang Zhang , Renqiang Luo , Xiaodong Li , Feng Xia

Decision analysis deals with modeling and enhancing decision processes. A principal challenge in improving behavior is in obtaining a transparent description of existing behavior in the first place. In this paper, we develop an expressive,…

Machine Learning · Statistics 2023-10-31 Daniel Jarrett , Alihan Hüyük , Mihaela van der Schaar

Interpretability methods aim to help users build trust in and understand the capabilities of machine learning models. However, existing approaches often rely on abstract, complex visualizations that poorly map to the task at hand or require…

Human-Computer Interaction · Computer Science 2021-07-12 Harini Suresh , Kathleen M. Lewis , John V. Guttag , Arvind Satyanarayan

Parameter estimation in structural dynamics generally involves inferring the values of physical, geometric, or even customized parameters based on first principles or expert knowledge, which is challenging for complex structural systems. In…

Computational Engineering, Finance, and Science · Computer Science 2025-04-08 Mingyuan Zhou , Haoze Song , Wenjing Ye , Wei Wang , Zhilu Lai