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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

Reason and inference require process as well as memory skills by humans. Neural networks are able to process tasks like image recognition (better than humans) but in memory aspects are still limited (by attention mechanism, size). Recurrent…

Machine Learning · Computer Science 2017-03-03 Amit Sahu

Mechanistic Interpretability (MI) promises a path toward fully understanding how neural networks make their predictions. Prior work demonstrates that even when trained to perform simple arithmetic, models can implement a variety of…

Machine Learning · Computer Science 2024-05-28 Ouail Kitouni , Niklas Nolte , Víctor Samuel Pérez-Díaz , Sokratis Trifinopoulos , Mike Williams

Projecting visual features into word embedding space has become a significant fusion strategy adopted by Multimodal Large Language Models (MLLMs). However, its internal mechanisms have yet to be explored. Inspired by multilingual research,…

Computation and Language · Computer Science 2025-05-21 Jiahao Huo , Yibo Yan , Boren Hu , Yutao Yue , Xuming Hu

Recent vision and multimodal foundation backbones, such as Transformer families and state-space models like Mamba, have achieved remarkable progress, enabling unified modeling across images, text, and beyond. Despite their empirical…

Visual reasoning tasks such as visual question answering (VQA) require an interplay of visual perception with reasoning about the question semantics grounded in perception. However, recent advances in this area are still primarily driven by…

Machine Learning · Computer Science 2020-08-27 Saeed Amizadeh , Hamid Palangi , Oleksandr Polozov , Yichen Huang , Kazuhito Koishida

Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation learning methods, among which multi-modal molecular…

Machine Learning · Computer Science 2025-05-13 Rong Yin , Ruyue Liu , Xiaoshuai Hao , Xingrui Zhou , Yong Liu , Can Ma , Weiping Wang

In this work, we propose a balanced multi-component and multi-layer neural network (MMNN) structure to accurately and efficiently approximate functions with complex features, in terms of both degrees of freedom and computational cost. The…

Machine Learning · Computer Science 2025-07-17 Shijun Zhang , Hongkai Zhao , Yimin Zhong , Haomin Zhou

Despite recent advances in implicit neural representations (INRs), it remains challenging for a coordinate-based multi-layer perceptron (MLP) of INRs to learn a common representation across data instances and generalize it for unseen…

Computer Vision and Pattern Recognition · Computer Science 2023-04-18 Chiheon Kim , Doyup Lee , Saehoon Kim , Minsu Cho , Wook-Shin Han

Graph neural networks (GNNs) are powerful tools on graph data. However, their predictions are mis-calibrated and lack interpretability, limiting their adoption in critical applications. To address this issue, we propose a new…

Machine Learning · Computer Science 2025-08-26 Lingkai Kong , Haotian Sun , Yuchen Zhuang , Haorui Wang , Wenhao Mu , Chao Zhang

Deep neural networks (DNNs) were shown to facilitate the operation of uplink multiple-input multiple-output (MIMO) receivers, with emerging architectures augmenting modules of classic receiver processing. Current designs consider static…

Information Theory · Computer Science 2024-08-23 Tomer Raviv , Nir Shlezinger

Multi-modal Large Language Models (MLLMs) have demonstrated remarkable capabilities in understanding and generating content across various modalities, such as images and text. However, their interpretability remains a challenge, hindering…

Computer Vision and Pattern Recognition · Computer Science 2024-05-29 Loris Giulivi , Giacomo Boracchi

Deep neural networks (DNNs) are powerful black-box predictors that have achieved impressive performance on a wide variety of tasks. However, their accuracy comes at the cost of intelligibility: it is usually unclear how they make their…

Machine Learning · Computer Science 2021-10-26 Rishabh Agarwal , Levi Melnick , Nicholas Frosst , Xuezhou Zhang , Ben Lengerich , Rich Caruana , Geoffrey Hinton

Neural networks have achieved remarkable success across various fields. However, the lack of interpretability limits their practical use, particularly in critical decision-making scenarios. Post-hoc interpretability, which provides…

Machine Learning · Computer Science 2025-11-21 Yang Ji , Ying Sun , Yuting Zhang , Zhigaoyuan Wang , Yuanxin Zhuang , Zheng Gong , Dazhong Shen , Chuan Qin , Hengshu Zhu , Hui Xiong

It is assumed that pre-training provides the feature extractor with strong class transferability and that high novel class generalization can be achieved by simply reusing the transferable feature extractor. In this work, our motivation is…

Computer Vision and Pattern Recognition · Computer Science 2023-06-13 Qiang Lyu , Weiqiang Wang

This paper addresses the task of designing a modular neural network architecture that jointly solves different tasks. As an example we use the tasks of depth estimation and semantic segmentation given a single RGB image. The main focus of…

Computer Vision and Pattern Recognition · Computer Science 2018-09-27 Omid Hosseini Jafari , Oliver Groth , Alexander Kirillov , Michael Ying Yang , Carsten Rother

Tree-structured neural networks have proven to be effective in learning semantic representations by exploiting syntactic information. In spite of their success, most existing models suffer from the underfitting problem: they recursively use…

Computation and Language · Computer Science 2017-05-12 Pengfei Liu , Xipeng Qiu , Xuanjing Huang

Circuits in the brain commonly exhibit modular architectures that factorise complex tasks, resulting in the ability to compositionally generalise and reduce catastrophic forgetting. In contrast, artificial neural networks (ANNs) appear to…

Biological Physics · Physics 2025-12-17 Daoyuan Qian , Qiyao Liang , Ila Fiete

Machine learning has recently been widely adopted to address the managerial decision making problems, in which the decision maker needs to be able to interpret the contributions of individual attributes in an explicit form. However, there…

Machine Learning · Computer Science 2019-10-28 Mengzhuo Guo , Qingpeng Zhang , Xiuwu Liao , Frank Youhua Chen , Daniel Dajun Zeng

Multimodal models are expected to be a critical component to future advances in artificial intelligence. This field is starting to grow rapidly with a surge of new design elements motivated by the success of foundation models in natural…

Computation and Language · Computer Science 2024-06-11 Sai Munikoti , Ian Stewart , Sameera Horawalavithana , Henry Kvinge , Tegan Emerson , Sandra E Thompson , Karl Pazdernik