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Sponsored AI AM CLAUDE, A Beginner's Guide: Learn the basics of working with AI AI AM CLAUDE, A Beginner's Guide: Learn the basics of working with AI

Author

P. Coveney

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Open access Sep 2026

Generative Active Learning for Molecular Design with REINVENT: Balancing Binding Affinity and Synthetic Accessibility

The results show that integrating synthesizability prediction into physics-based GAL workflows enables the efficient design of compounds that are at once chemically diverse as well as predicted to be strong binders and synthetically tractable, demonstrating efficient and practical computational drug design.

Marco Klähn, Hannes H. Loeffler, S. Wan et al. · 0 citations
Preprint Jul 2026

Thermo-elastic properties of hydrated epoxy-graphene nanocomposites from ensemble-based molecular dynamics simulations

Epoxy-based materials are inherently hygroscopic, absorbing moisture from the environment, which can significantly alter their short and long-term performance. The presence of graphene is often considered as a potential candidate to act as a microscopic barrier, mitigating the adverse effects of hydration on the matrix...

M. Vassaux, W. Müller, J. L. Suter et al. · 0 citations
Open access Jul 2026

Reliability of AI Methods in Drug Discovery: Evaluation of Boltz‑2 for Structure and Binding Affinity Prediction

An extensive evaluation of Boltz-2 using two large-scale data sets shows that Boltz-2 lacks the energetic resolution required for lead identification, highlighting the necessity of employing physics-based methods for the reliability and refinement of AI-derived models.

S. Wan, Xibei Zhang, Xiao Xue et al. · 3 citations

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