Theoretical & computational chemistry
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- Train-test splits matter more for evaluation than for performance.
- Explicitness in SMILES representation via ExACT: improved tokenization for aqueous solubility prediction.
- Filtering Disordered Protein Conformations by NMR Residual Dipolar Couplings
- Acid–Base Properties of Monomethylgermanium(IV) in Aqueous Solutions
- Indolizine-derived unsymmetric dimethine cyanines with electronic symmetry, strong π-delocalization, and nearinfrared solid-state emission
- Expanding accessible chemical space for fragment-based enumeration by orders of magnitude through optimization of the Chemically Reasonable Mutations (CReM) framework.
- Transformer-based molecular fragment prediction using SMILES and DeepSMILES representations in a fragment-based drug discovery pipeline.
- Aerosol oxidative potential and reactive species predicted with a chemical kinetics model (KM-OP)
- Impact of randomness in Fe/Ru anti-site disorder on magnetism and the likely suppression of half-metallicity in quaternary Heusler alloy FeRuCrSi
- The structure of gauche-1,3-butadiene: Further insights from the centimeter-wave, millimeter-wave, and far-infrared high resolution spectra
- Dithionite quenching of NBD-labeled lipids reveals artificial lipid droplet purity and neutral lipid surface accessibility
- Explicit M-polynomial and degree-based topological indices of Hanoi graphs
- Generalized local potential functional embedding theory of localized orbitals
- Direct Evidence of Photoinduced Protonation-Site Switching in Flavins
- Geometry‐Based Neural‐Network Prediction of Electron Localization Function Topology in Dense Hydrogen
- Practical 3D-connected atomistic kerogen models over a large maturity range
- AlphaDTA: integrating AlphaFold3 embeddings and 3D complex structures for drug–target binding affinity prediction
- ComplexMatrixComb: predicting anticancer drug combination dosages for target growth inhibition via complex-number matrix factorization
- MetaboT: an LLM-based multi-agent framework for interactive analysis of mass spectrometry metabolomics knowledge graphs.
- Mapping of TEMPO-, PROXYL-, and Phosphoryl-Functionalized Spin Probes into Biointerface Fatty Acid Recognition Sites of BSA
- Orthogonally constrained CASSCF framework: Newton–Raphson orbital optimization and nuclear gradients
- Hierarchical models for large chemical reaction networks
- Dynamic closure of the Mycobacterium tuberculosis InhA cofactor site reveals heterogeneous routes to isoniazid resistance
- Biochar-enhanced direct interspecies electron transfer in anaerobic digestion: A review
- Intermolecular Pose Exploration using Subdivided Spheres