51 citations · 56 across the 13 of their papers we have counts for
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BU-MBAR: A hybrid solution strategy for the MBAR equations
Fabio Müller, Francesco Alesiani, Henrik Christiansen
The multi-state Bennett acceptance ratio (MBAR) equations combine the data collected under different thermodynamic conditions in a statistically optimal way. Due to their practical…
Hyperspatial Sampling: Circumventing Free-Energy Barriers via Replica Exchange with Extra Dimensions
Henrik Christiansen, Matheus Ferraz, Takashi Maruyama +1
Simulating systems with rugged free-energy landscapes remains a central challenge in computational physics and chemistry. We introduce hyperspatial replica exchange (HS-REX), an en…
Logical Guidance for the Exact Composition of Diffusion Models
Francesco Alesiani, Jonathan Warrell, Tanja Bien +3
We propose LOGDIFF (Logical Guidance for the Exact Composition of Diffusion Models), a guidance framework for diffusion models that enables principled constrained generation with c…