2 papers
cs.LG2026
Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark
Matthias Blaschke, Daniel Kienzle, Zsuzsanna Koczor-Benda +3
Generative molecular design is shaped by simple proxy benchmarks for drug-like properties and models pretrained on large pharmaceutical datasets. This combination yields strong ben…
cond-mat.mes-hall2025
Revealing molecule-internal mechanisms that control phonon heat transport through single-molecule junctions by a genetic algorithm
Matthias Blaschke, Fabian Pauly
Measurements of the thermal conductance of single-molecule junctions have recently been reported for the first time. It is presently unclear, how much the heat transport can be con…