3 papers
cs.LG2026
KG-TRACE: A Neuro-Symbolic Framework for Mechanistic Grounding in Antimicrobial Resistance Prediction
Naman Garg, Sarika Jain, Sourav Yadav +4
While WGS-based AMR prediction has reached high accuracy, existing models lack a mechanism to ground neural attributions in established biological pathways. We present KG-TRACE, a…
physics.bio-ph2007
Dispersion Terms and Analysis of Size- Charge Dependence in an Enhanced Poisson Boltzmann Approach
Parimal Kar, Max Seel, Ulrich H. E. Hansmann +1
We implement a well-established concept to consider dispersion effects within a Poisson-Boltzmann approach of continuum solvation of proteins. The theoretical framework is particul…
physics.bio-ph2007
Systematic Study of the Boundary Composition in Poisson Boltzmann Calculations
P. Kar, Y. Wei, U. H. E. Hansmann +1
We describe a three-stage procedure to analyze the dependence of Poisson Boltzmann calculations on the shape, size and geometry of the boundary between solute and solvent. Our stud…