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Curvature-aware flow matching for molecular structure generation
Generative models produce three-dimensional molecular structures with high geometric accuracy, yet they are trained on distributions of …
arXiv
Modulating Molecular Recognition and Mesoporous Transport in Hierarchical Metal–Organic Cage-Linked Polyurethane Hydrogels for PFAS Capture
Physics-Based Molecular Fingerprints from Spectral Graph Theory Provide Efficient Geometry-Aware Measures of Chemical Similarity
arXiv
A Second-Sphere Threonine Residue Directs Iron-oxygen Species in a Fe(II)/α-Ketoglutarate-Dependent Isonitrile Synthase
Predicting Isomer and Spin-state Properties of Four-coordinate Transition Metal Complexes with Crystal Field Features
A previously unappreciated class of metal-dependent bile salt hydrolases from the human gut microbiome
Bile salt hydrolases (BSHs) are gut microbial enzymes that catalyze the deconjugation of glycine-or taurine-conjugated bile acids …
bioRxiv
Breaking the Conversion-Selectivity Constraint in Methane Oxidation through Product Stability Control
Late-Stage Fluorosulfurylation using Sulfuryl Fluoride Bound within a Metal–Organic Framework
ChemRxiv
Evaluating Large Language Models in Scientific Discovery
arXiv
Modeling Polymer Aging and Transport in Solvent Environments with Symbolic Regression