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Many modern cheminformatics workflows derive datasets from ChEMBL, but few of these datasets are published with accompanying code for their generation. Consequently, their methodologies (e.g., selection, filtering, aggregation) are opaque,…

Quantitative Methods · Quantitative Biology 2025-07-25 Charles Tapley Hoyt

Visual data is used in numerous different scientific workflows ranging from remote sensing to ecology. As the amount of observation data increases, the challenge is not just to make accurate predictions but also to understand the underlying…

Computer Vision and Pattern Recognition · Computer Science 2025-02-17 Utkarsh Mall , Cheng Perng Phoo , Mia Chiquier , Bharath Hariharan , Kavita Bala , Carl Vondrick

We present DeepAL, a Python library that implements several common strategies for active learning, with a particular emphasis on deep active learning. DeepAL provides a simple and unified framework based on PyTorch that allows users to…

Machine Learning · Computer Science 2021-12-01 Kuan-Hao Huang

NLP Workbench is a web-based platform for text mining that allows non-expert users to obtain semantic understanding of large-scale corpora using state-of-the-art text mining models. The platform is built upon latest pre-trained models and…

Computation and Language · Computer Science 2024-03-06 Peiran Yao , Matej Kosmajac , Abeer Waheed , Kostyantyn Guzhva , Natalie Hervieux , Denilson Barbosa

Recent techniques to solve photorealistic style transfer within deep convolutional neural networks (CNNs) generally require intensive training from large-scale datasets, thus having limited applicability and poor generalization ability to…

Computer Vision and Pattern Recognition · Computer Science 2022-01-19 Sunwoo Kim , Soohyun Kim , Seungryong Kim

Deep learning (DL) models for image-based malware detection have exhibited their capability in producing high prediction accuracy. But model interpretability is posing challenges to their widespread application in security and…

Machine Learning · Computer Science 2021-01-14 Yuzhou Lin , Xiaolin Chang

In this paper we introduce DISROPT, a Python package for distributed optimization over networks. We focus on cooperative set-ups in which an optimization problem must be solved by peer-to-peer processors (without central coordinators) that…

Optimization and Control · Mathematics 2021-04-21 Francesco Farina , Andrea Camisa , Andrea Testa , Ivano Notarnicola , Giuseppe Notarstefano

Learning feature interactions is the key to success for the large-scale CTR prediction and recommendation. In practice, handcrafted feature engineering usually requires exhaustive searching. In order to reduce the high cost of human efforts…

Machine Learning · Computer Science 2023-01-04 YaChen Yan , Liubo Li

Algorithm extraction aims to synthesize executable programs directly from models trained on algorithmic tasks, enabling de novo algorithm discovery without relying on human-written code. However, applying this paradigm to Transformer is…

Machine Learning · Computer Science 2026-03-20 Yifan Zhang , Wei Bi , Kechi Zhang , Dongming Jin , Jie Fu , Zhi Jin

We propose CLEVER, an active learning system for robust semantic perception with Deep Neural Networks (DNNs). For data arriving in streams, our system seeks human support when encountering failures and adapts DNNs online based on human…

Robotics · Computer Science 2025-07-22 Jongseok Lee , Timo Birr , Rudolph Triebel , Tamim Asfour

TeNPy (short for 'Tensor Network Python') is a python library for the simulation of strongly correlated quantum systems with tensor networks. The philosophy of this library is to achieve a balance of readability and usability for…

We introduce Deep Neural Programs (DNP), a novel programming paradigm for writing adaptive controllers for cy-ber-physical systems (CPS). DNP replace if and while statements, whose discontinuity is responsible for undecidability in CPS…

Artificial Intelligence · Computer Science 2015-02-16 Konstantin Selyunin , Denise Ratasich , Ezio Bartocci , Radu Grosu

The ability for a human to understand an Artificial Intelligence (AI) model's decision-making process is critical in enabling stakeholders to visualize model behavior, perform model debugging, promote trust in AI models, and assist in…

Machine Learning · Computer Science 2022-03-07 Yiwei Lyu , Paul Pu Liang , Zihao Deng , Ruslan Salakhutdinov , Louis-Philippe Morency

Deep neural networks (DNNs) have demonstrated remarkable performance across various domains, but their inherent complexity makes them challenging to interpret. This is especially true for temporal graph regression tasks due to the complex…

Machine Learning · Computer Science 2025-12-30 Ali Royat , Seyed Mohamad Moghadas , Lesley De Cruz , Adrian Munteanu

Modern machine learning tools such as deep neural networks (DNNs) are playing a revolutionary role in many fields such as natural language processing, computer vision, and the internet of things. Once they are trained, deep learning models…

Machine Learning · Computer Science 2022-01-19 Arjun Parthasarathy , Bhaskar Krishnamachari

Explainable AI has emerged to be a key component for black-box machine learning approaches in domains with a high demand for reliability or transparency. Examples are medical assistant systems, and applications concerned with the General…

Machine Learning · Computer Science 2021-05-18 Johannes Rabold , Gesina Schwalbe , Ute Schmid

The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…

Materials Science · Physics 2025-10-31 Simone Martino , Matteo Becchi , Andrew Tarzia , Daniele Rapetti , Giovanni M. Pavan

Explainable Artificial Intelligence (XAI) addresses the growing need for transparency and interpretability in AI systems, enabling trust and accountability in decision-making processes. This book offers a comprehensive guide to XAI,…

Deep neural networks (DNNs) offer a means of addressing the challenging task of clustering high-dimensional data. DNNs can extract useful features, and so produce a lower dimensional representation, which is more amenable to clustering…

Machine Learning · Computer Science 2021-07-23 Louis Mahon , Thomas Lukasiewicz

NLP models are susceptible to learning spurious biases (i.e., bugs) that work on some datasets but do not properly reflect the underlying task. Explanation-based model debugging aims to resolve spurious biases by showing human users…

Computation and Language · Computer Science 2022-11-01 Dong-Ho Lee , Akshen Kadakia , Brihi Joshi , Aaron Chan , Ziyi Liu , Kiran Narahari , Takashi Shibuya , Ryosuke Mitani , Toshiyuki Sekiya , Jay Pujara , Xiang Ren