Author

Simon M. Lichtinger

h-index 4 View on Semantic Scholar

We have 2 of 12 papers

We haven’t gathered this author’s papers yet. Follow them and we’ll fetch their work.

Not the right person? Other researchers publish under this name.

Preprint Aug 2026

Committors and Reaction Rates from Trial Functions That Violate the Boundary Conditions

The committor is the optimal reaction coordinate for a rare transition: it pinpoints the transition state and fixes the rate, and it governs events from protein folding to crystal nucleation. It minimises a Dirichlet energy, whose value at the minimum is the reactive flux, over functions that vanish on the reactant sta...

M. Petersen, Simon M. Lichtinger, Roberto Covino · 0 citations

Preprint Jul 2026

Accelerated descriptor-free path sampling for protein-ligand binding kinetics

This work proposes a method to compute accurate kinetics for general ligand-unbinding problems at modest computational expense and minimal fine tuning, building on the AIMMD path sampling framework and opting for modelling the committor with a single descriptor-free, equivariant graph neural network shared across all s...

Simon M. Lichtinger, Roberto Covino · 0 citations