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Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for…

Quantitative Methods · Quantitative Biology 2024-04-01 Michał Szafarczyk , Piotr Ludynia , Przemysław Kukla

Large Language Models (LLMs) have demonstrated significant potential across various domains. However, they often struggle with integrating external knowledge and performing complex reasoning, leading to hallucinations and unreliable…

Machine Learning · Computer Science 2025-11-25 Yao Cheng , Yibo Zhao , Jiapeng Zhu , Yao Liu , Xing Sun , Xiang Li

We present Kaolin, a PyTorch library aiming to accelerate 3D deep learning research. Kaolin provides efficient implementations of differentiable 3D modules for use in deep learning systems. With functionality to load and preprocess several…

What mathematical functions do neural network components learn? Symbolic distillation addresses this question by expressing neural network components with interpretable, closed-form mathematical expressions that expose the functional…

Machine Learning · Computer Science 2026-05-12 Elizabeth S. Z. Tan , Adil Soubki , Miles Cranmer

ConArg is a Constraint Programming-based tool that can be used to model and solve different problems related to Abstract Argumentation Frameworks (AFs). To implement this tool we have used JaCoP, a Java library that provides the user with a…

Artificial Intelligence · Computer Science 2013-01-17 Stefano Bistarelli , Francesco Santini

Machine learning libraries such as TensorFlow and PyTorch simplify model implementation. However, researchers are still required to perform a non-trivial amount of manual tasks such as GPU allocation, training status tracking, and…

In recent years, deep learning revolutionized machine learning and its applications, producing results comparable to human experts in several domains, including neuroscience. Each year, hundreds of scientific publications present…

Quantitative Methods · Quantitative Biology 2023-01-13 Louis Fabrice Tshimanga , Manfredo Atzori , Federico Del Pup , Maurizio Corbetta

Graph Neural Networks (GNNs) have become essential in interpreting relational data across various domains, yet, they often struggle to generalize to unseen graph data that differs markedly from training instances. In this paper, we…

Machine Learning · Computer Science 2024-12-10 Xinke Jiang , Rihong Qiu , Yongxin Xu , Wentao Zhang , Yichen Zhu , Ruizhe Zhang , Yuchen Fang , Xu Chu , Junfeng Zhao , Yasha Wang

We present GRAFX, an open-source library designed for handling audio processing graphs in PyTorch. Along with various library functionalities, we describe technical details on the efficient parallel computation of input graphs, signals, and…

The objective of Information Extraction (IE) is to derive structured representations from unstructured or semi-structured documents. However, developing IE models is complex due to the need of integrating several subtasks. Additionally,…

Information Retrieval · Computer Science 2024-06-04 Arne Binder , Leonhard Hennig , Christoph Alt

We describe a novel, interdisciplinary, computational methods course that uses Python and associated numerical and visualization libraries to enable students to implement simulations for a number of different course modules. Problems in…

Chaotic Dynamics · Physics 2007-05-23 Christopher R. Myers , James. P. Sethna

As the potential for neural networks to augment our daily lives grows, ensuring their quality through effective testing, debugging, and maintenance is essential. This is especially the case as we acknowledge the prospects of negative…

Software Engineering · Computer Science 2025-07-08 Fatema Tuz Zohra , Brittany Johnson

A growing number of Machine Learning Frameworks recently made Deep Learning accessible to a wider audience of engineers, scientists, and practitioners, by allowing straightforward use of complex neural network architectures and algorithms.…

Machine Learning · Computer Science 2022-12-08 Ivan Svogor , Christian Eichenberger , Markus Spanring , Moritz Neun , Michael Kopp

The development of smart systems (i.e., systems enhanced with AI components) has thrived thanks to the rapid advancements in neural networks (NNs). A wide range of libraries and frameworks have consequently emerged to support NN design and…

Machine Learning · Computer Science 2026-05-19 Nadia Daoudi , Ivan Alfonso , Jordi Cabot

Misconceptions about program execution hinder many novice programmers. We introduce SimpliPy, a notional machine designed around a carefully chosen Python subset to clarify core control flow and scoping concepts. Its foundation is a precise…

Programming Languages · Computer Science 2025-10-21 Moida Praneeth Jain , Venkatesh Choppella

With a view to provide a user-friendly interface for designing, training and developing deep learning frameworks, we have developed Expresso, a GUI tool written in Python. Expresso is built atop Caffe, the open-source, prize-winning…

Computer Vision and Pattern Recognition · Computer Science 2015-10-20 Ravi Kiran Sarvadevabhatla , R. Venkatesh Babu

Neural decoding is an important method in cognitive neuroscience that aims to decode brain representations from recorded neural activity using a multivariate machine learning model. The THINGS initiative provides a large EEG dataset of 46…

Machine Learning · Computer Science 2025-08-12 Laurits Dixen , Stefan Heinrich , Paolo Burelli

In the era of big and ubiquitous data, professionals and students alike are finding themselves needing to perform a number of textual analysis tasks. Historically, the general lack of statistical expertise and programming skills has stopped…

Digital Libraries · Computer Science 2024-10-30 Faizhal Arif Santosa , Manika Lamba , Crissandra George , J. Stephen Downie

RNA 3D architectures are stabilized by sophisticated networks of (non-canonical) base pair interactions, which can be conveniently encoded as multi-relational graphs and efficiently exploited by graph theoretical approaches and recent…

Quantitative Methods · Quantitative Biology 2022-06-03 Vincent Mallet , Carlos Oliver , Jonathan Broadbent , William L. Hamilton , Jérôme Waldispühl

BondGraphTools is a Python library for scripted modelling of complex multi-physics systems. In contrast to existing modelling solutions, BondGraphTools is based upon the well established bond graph methodology, provides a programming…

Systems and Control · Electrical Eng. & Systems 2019-06-27 Peter Cudmore , Peter J. Gawthrop , Michael Pan , Edmund J. Crampin
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