3 papers
cs.LG2026
Chemical Language Models for Natural Products: A State-Space Model Approach
Ho-Hsuan Wang, Afnan Sultan, Andrea Volkamer +1
Language models are widely used in chemistry for molecular property prediction and small-molecule generation, yet Natural Products (NPs) remain underexplored despite their importan…
cs.LG2025
Transformers for molecular property prediction: Domain adaptation efficiently improves performance
Afnan Sultan, Max Rausch-Dupont, Shahrukh Khan +3
Over the past six years, molecular transformer models have become key tools in drug discovery. Most existing models are pre-trained on large, unlabeled datasets such as ZINC or ChE…
cs.SE2025
PyPackIT: Automated Research Software Engineering for Scientific Python Applications on GitHub
Armin Ariamajd, Raquel López-RÃos de Castro, Andrea Volkamer
The increasing importance of Computational Science and Engineering has highlighted the need for high-quality scientific software. However, research software development is often hi…