paperarXivTrust 82 · PrimaryPublished 4d agoLive · 3d ago
Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark
Generative molecular design is shaped by simple proxy benchmarks for drug-like properties and models pretrained on large pharmaceutical datasets. This combination yields strong benchmark metrics but limits transferability to domains structurally distinct from drug discovery. To overcome this limitation and drive discovery toward real, scientifically grounded targets, we introduce the Nanotechnology Molecular Optimization (NMO) Benchmark, which bridges machine learning (ML) and quantum materials science. NMO acts simultaneously as a rigorous testbed for the ML community and a discovery engine f
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Paper → model → repo connections mined from source citations (Tier-1 exact match).
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newsData-driven surrogates of rational design enable antimicrobial peptide optimizationnewsHow a Google DeepMind Spin-off Hunts Hidden Drug TargetsnewsBridging three-dimensional molecular structures and artificial intelligence with a conformation description languagenewsFrom virtual experiments to biomedical insight with synthetic datanewsA near-autonomous AI chemist improves a challenging reaction in medicinal chemistry
Covers (incoming)
newsReshaping biomolecular structure prediction through strategic conformational exploration with HelixFold-S1newsEmpowering biomedical evidence exploration and synthesis with deep knowledge graph researchnewsEfficient and valid large molecule generation via self-supervised generative models - Nature
Implements (incoming)
Related across the graph
newsHow a Google DeepMind Spin-off Hunts Hidden Drug TargetsnewsData-driven surrogates of rational design enable antimicrobial peptide optimizationnewsEfficient and valid large molecule generation via self-supervised generative models - NaturenewsFrom virtual experiments to biomedical insight with synthetic datanewsEmpowering biomedical evidence exploration and synthesis with deep knowledge graph researchnewsA near-autonomous AI chemist improves a challenging reaction in medicinal chemistrynewsReshaping biomolecular structure prediction through strategic conformational exploration with HelixFold-S1repojanosh/matbench-discoverynewsBridging three-dimensional molecular structures and artificial intelligence with a conformation description languagerepodeepmodeling/DeePTB