51 citations · 56 across the 12 of their papers we have counts for
5 papers · 1 filter
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…
On the limits and opportunities of AI reviewers: Reviewing the reviews of Nature-family papers with 45 expert scientists
Seungone Kim, Dongkeun Yoon, Kiril Gashteovski +55
With the advancement of AI capabilities, AI reviewers are beginning to be deployed in scientific peer review, yet their capability and credibility remain in question: many scientis…
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…
A Leibniz rule of distributional pairing and hyperforce sum rule
Takashi Maruyama, Tatsuki Seto, Viktor Zaverkin +1
We reformulate and generalize the equilibrium hyperforce sum rule, a generalization of the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy, by employing the Schwartz space an…