2 papers
q-bio.BM2026
Spectral Diffusion for Protein Dynamics
Hew Phipps, Matteo Cagiada, Santiago D. Villalba +1
Generative models present a promising alternative to expensive molecular dynamics for computationally querying protein dynamics, yet many existing approaches treat ensembles as uno…
cs.AI2026
SEISMO: Explanation-Aware, Trajectory-Conditioned LLM Agents for Sample-Efficient Molecular Optimisation
Fabian P. Krüger, Fabian P. Krüger, Andrea Hunklinger +4
Optimizing molecules to achieve desired properties is a central bottleneck across the chemical sciences, particularly in the pharmaceutical industry, where it underlies the discove…