143 citations · 150 across the 7 of their papers we have counts for
Showing 2023Show all
3 papers · 1 filter
cs.LG2023
Geometric Constraints in Probabilistic Manifolds: A Bridge from Molecular Dynamics to Structured Diffusion Processes
Justin Diamond, Markus Lill
Understanding the macroscopic characteristics of biological complexes demands precision and specificity in statistical ensemble modeling. One of the primary challenges in this doma…
q-bio.BM2023
Improving Protein-peptide Interface Predictions in the Low Data Regime
Justin Diamond, Markus Lill
We propose a novel approach for predicting protein-peptide interactions using a bi-modal transformer architecture that learns an inter-facial joint distribution of residual contact…
physics.chem-ph2023
Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation
Soo Jung Lee, Amr H. Mahmoud, Markus A. Lill
The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free en…