Introduces NMO benchmark using quantum simulations instead of drug proxies for molecular optimization in nanotechnology, where advanced methods underperform simpler ones and a new baseline reveals unknown structural motifs.
Genetic algorithms are strong baselines for molecule generation.arXiv preprint arXiv:2310.09267, 2023
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
fields
cs.LG 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
GLACIER is a single-stage transformer model treating MS/MS fragmentation as subgraph detection on molecular graphs, reporting 70.0% Top-1 accuracy on MassSpecGym and 8x speedup over prior two-stage methods.
citing papers explorer
-
Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark
Introduces NMO benchmark using quantum simulations instead of drug proxies for molecular optimization in nanotechnology, where advanced methods underperform simpler ones and a new baseline reveals unknown structural motifs.
-
GLACIER: Rethinking Mass Spectrum Prediction as an Object Detection Problem
GLACIER is a single-stage transformer model treating MS/MS fragmentation as subgraph detection on molecular graphs, reporting 70.0% Top-1 accuracy on MassSpecGym and 8x speedup over prior two-stage methods.