repoGitHubTrust 82 · PrimaryPublished 1mo agoLive · 10d ago
dralgroup/mlatom
AI-enhanced computational chemistry
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Paper → model → repo connections mined from source citations (Tier-1 exact match).
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- PossiblePossibly related (embedding) · 63%A near-autonomous AI chemist improves a challenging reaction in medicinal chemistry →
- PossiblePossibly related (embedding) · 56%Bridging three-dimensional molecular structures and artificial intelligence with a conformation description language →
- PossiblePossibly related (embedding) · 54%Argonne team’s ChemGraph unlocks AI for chemistry and materials science - anl.gov →
- PossiblePossibly related (embedding) · 53%Agentic generation of verifiable rules for deterministic, self-expanding reaction classification →
- PossiblePossibly related (embedding) · 50%Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark →
- PossiblePossibly related (embedding) · 45%CatRetriever: Contrastive Representation Learning for Slab-to-Bulk Retrieval in Generative Catalyst Discovery →
- PossiblePossibly related (embedding) · 48%Learning Mechanistic Reasoning for Chemical Reactions with Large Language Models →
- PossiblePossibly related (embedding) · 49%Artificial intelligence and quantum chemistry unveil next-generation "dual-modulated" catalysts for fuel cells - EurekAlert! →
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Covers (incoming)
newsArtificial intelligence and quantum chemistry unveil next-generation "dual-modulated" catalysts for fuel cells - EurekAlert!newsAI-Driven Lead Optimization in Medicinal Chemistry - Drug Discovery NewsnewsFAIRChem v2 UMA for Multidomain Atomistic Simulation across Molecules, Catalysts, Materials, Vibrations, and Molecular Dynamics - MarkTechPost
Related across the graph
newsFAIRChem v2 UMA for Multidomain Atomistic Simulation across Molecules, Catalysts, Materials, Vibrations, and Molecular Dynamics - MarkTechPostpaperLearning Mechanistic Reasoning for Chemical Reactions with Large Language ModelsnewsAI-Driven Lead Optimization in Medicinal Chemistry - Drug Discovery NewspaperBeyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) BenchmarknewsArgonne team’s ChemGraph unlocks AI for chemistry and materials science - anl.govnewsA near-autonomous AI chemist improves a challenging reaction in medicinal chemistrynewsArtificial intelligence and quantum chemistry unveil next-generation "dual-modulated" catalysts for fuel cells - EurekAlert!paperCatRetriever: Contrastive Representation Learning for Slab-to-Bulk Retrieval in Generative Catalyst DiscoverynewsBridging three-dimensional molecular structures and artificial intelligence with a conformation description languagepaperAgentic generation of verifiable rules for deterministic, self-expanding reaction classification