arXiv:2511.22652v1 Announce Type: cross Abstract: Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and accelerating materials…
arXiv:2511.21900v1 Announce Type: new Abstract: Machine learning models for 3D molecular property prediction typically rely on atom-based representations, which may overlook subtle physical information. Electron density maps — the direct output of X-ray crystallography and cryo-electron microscopy — offer a…
arXiv:2511.23073v1 Announce Type: cross Abstract: Dark matter haloes are typically characterised by radial density profiles with fixed forms motivated by simulations (e.g. NFW). However, simulation predictions depend on uncertain dark matter physics and baryonic modelling. Here, we present a method…
arXiv:2511.21908v1 Announce Type: new Abstract: Predicting human trust in AI systems is crucial for safe integration of AI-based decision support tools, especially in healthcare. This study proposes a multi-modal machine learning framework that combines image and galvanic skin response (GSR)…
arXiv:2410.03173v2 Announce Type: replace Abstract: Exploration of complex high-dimensional spaces presents significant challenges in fields such as molecular discovery, process optimization, and supply chain management. Genetic Algorithms (GAs), while offering significant power for creating new candidate spaces, often entail high…
arXiv:2511.21923v1 Announce Type: new Abstract: Understanding how backdoor data influences neural network training dynamics remains a complex and underexplored challenge. In this paper, we present a rigorous analysis of the impact of backdoor data on the learning process, with a…
arXiv:2503.22738v2 Announce Type: replace Abstract: Autonomous agents powered by foundation models have seen widespread adoption across various real-world applications. However, they remain highly vulnerable to malicious instructions and attacks, which can result in severe consequences such as privacy breaches and…
arXiv:2511.21928v1 Announce Type: new Abstract: Reinforcement Learning (RL) traditionally relies on scalar reward signals, limiting its ability to leverage the rich semantic knowledge often available in real-world tasks. In contrast, humans learn efficiently by combining numerical feedback with language, prior…
arXiv:2506.07619v2 Announce Type: replace Abstract: Machine learning has promised to change the landscape of laboratory chemistry, with impressive results in molecular property prediction and reaction retro-synthesis. However, chemical datasets are often inaccessible to the machine learning community as they tend…
arXiv:2511.21931v1 Announce Type: new Abstract: In this work, we propose a simple and computationally efficient framework to evaluate whether machine learning models align with the structure of the data they learn from; that is, whether textit{the model says what the…
