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cs.LG2026
Generating Physically Consistent Molecules with Energy-Based Models
Christoph Griesbacher, Lea Bogensperger, Andreas Habring +1
Molecules in equilibrium follow a Boltzmann distribution, making the underlying energy landscape a physically grounded modeling objective. However, such landscapes are difficult to…
cs.LG2026
Repurposing Protein Language Models for Latent Flow-Based Fitness Optimization
Amaru Caceres Arroyo, Lea Bogensperger, Ahmed Allam +3
Protein fitness optimization is challenged by a vast combinatorial landscape where high-fitness variants are extremely sparse. Many current methods either underperform or require c…
cs.LG2025
A Variational Perspective on Generative Protein Fitness Optimization
Lea Bogensperger, Dominik Narnhofer, Ahmed Allam +2
The goal of protein fitness optimization is to discover new protein variants with enhanced fitness for a given use. The vast search space and the sparsely populated fitness landsca…