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The use of machine learning (ML) methods for prediction and forecasting has become widespread across the quantitative sciences. However, there are many known methodological pitfalls, including data leakage, in ML-based science. In this…
Molecular dynamics (MD) enables the study of physical systems with excellent spatiotemporal resolution but suffers from severe time-scale limitations. To address this, enhanced sampling methods have been developed to improve exploration of…
In this paper we use several approaches to analyse a scientific journal as a complex system and to make a possibly more complete description of its current state and evolution. Methods of complex networks theory, statistics, and queueing…
Background: As Machine Learning (ML) advances rapidly in many fields, it is being adopted by academics and businesses alike. However, ML has a number of different challenges in terms of maintenance not found in traditional software…
Machine learning for text classification is the underpinning of document cataloging, news filtering, document steering and exemplification. In text mining realm, effective feature selection is significant to make the learning task more…
Machine learning has the potential to fuel further advances in data science, but it is greatly hindered by an ad hoc design process, poor data hygiene, and a lack of statistical rigor in model evaluation. Recently, these issues have begun…
Conducting literature reviews for scientific papers is essential for understanding research, its limitations, and building on existing work. It is a tedious task which makes an automatic literature review generator appealing. Unfortunately,…
Modern Code Review (MCR) is a standard practice in software engineering, yet it demands substantial time and resource investments. Recent research has increasingly explored automating core review tasks using machine learning (ML) and deep…
This article is the rejoinder to ``The ICML 2023 Ranking Experiment: Examining Author Self-Assessment in ML/AI Peer Review,'' to appear in the Journal of the American Statistical Association with discussion. To address the practical and…
Peer review is a widely accepted mechanism for research evaluation, playing a pivotal role in academic publishing. However, criticisms have long been leveled at this mechanism, mostly because of its poor efficiency and low reproducibility.…
With the rapid growth of academic publications, peer review has become an essential yet time-consuming responsibility within the research community. Large Language Models (LLMs) have increasingly been adopted to assist in the generation of…
Machine Learning (ML) and Deep Learning (DL) methods are increasingly replacing traditional methods in many domains involved with important decision making activities. DL techniques tailor-made for specific tasks such as image recognition,…
The evaluation of supervised machine learning models is a critical stage in the development of reliable predictive systems. Despite the widespread availability of machine learning libraries and automated workflows, model assessment is often…
While experimental reproduction remains a pillar of the scientific method, we observe that the software best practices supporting the reproduction of machine learning ( ML ) research are often undervalued or overlooked, leading both to poor…
The widespread adoption of Large Language Models (LLMs) for code generation, exemplified by GitHub Copilot\footnote{A coding extension powered by a Code-LLM to assist in code completion tasks} surpassing a million users, highlights the…
The scientific world is changing at a rapid pace, with new technology being developed and new trends being set at an increasing frequency. This paper presents a framework for conducting scientific analyses of academic publications, which is…
This paper presents a hybrid framework for literature reviews that augments traditional bibliometric methods with large language models (LLMs). By fine-tuning open-source LLMs, our approach enables scalable extraction of qualitative…
Knowledge distillation (KD) is an effective model compression method that can transfer the internal capabilities of large language models (LLMs) to smaller ones. However, the multi-modal probability distribution predicted by teacher LLMs…
Quantum Machine Learning (QML) is the intersection of two revolutionary fields: quantum computing and machine learning. It promises to unlock unparalleled capabilities in data analysis, model building, and problem-solving by harnessing the…
Publications proposing novel machine learning methods are often primarily rated by exhibited predictive performance on selected problems. In this position paper we argue that predictive performance alone is not a good indicator for the…