29 citations · 31 across the 6 of their papers we have counts for
3 papers · 1 filter
Learning consistent molecular mechanics force fields from first principles
Berkay Günes, Leif Seute, Jigyasa Nigam +1
Classical force fields (FFs) remain the workhorse for large-scale simulations even as machine-learned interatomic potentials (MLIPs) approach ab initio accuracy. They decompose tot…
Predicting directional flexibility in proteins
Vsevolod Viliuga, Leif Seute, Matteo Tadiello +3
Predicting protein dynamics is a long-standing problem in computational structural biology. Often, protein function critically depends on local directed motions, such as hinge move…
Universal Time Series Generation with Neural Controlled Differential Equations
Torben Berndt, Elyes Farjallah, Leif Seute +3
Recent work on the sequence universality of State Space Models (SSMs) has introduced efficient, maximally expressive continuous-time approaches for time-series modelling. While the…