Results 1 to 10 of about 109,170 (315)

Use of Three-Dimensional Molecular Descriptors to Predict the Glass Transition Temperature of Polymers. [PDF]

Polymers (Basel)
Jr HLO, Andrade MP, Lazzari LK, Zattera AJ.   +3 more
europepmc   +1 more source

Chirobiophore: A Novel Framework for Quantifying Biochirality in Macromolecular Systems. [PDF]

Biomolecules
Lungu CN, Basak SC.
europepmc   +1 more source

From Local Atomic Structure to X-ray Spectra: Absorber-Centric Machine-Learning Encoding. [PDF]

J Phys Chem A
James Pope T, Li B, Junkawitsch H, Bande A, James Penfold T.   +4 more
europepmc   +1 more source

Physics-Constrained Neural ODEs for MXene Bandgap Prediction with Conformal Uncertainty. [PDF]

Nanomaterials (Basel)
Kati N, Ucar F.
europepmc   +1 more source

Prediction of antibody non-specificity using protein language models and biophysical parameters. [PDF]

MAbs
Sakhnini LI, Beltrame L, Fulle S, Sormanni P, Henriksen A, Lorenzen N, Vendruscolo M, Granata D.   +7 more
europepmc   +1 more source

Machine Learning-Driven QSRR Modeling of Albumin Binding in Fluoroquinolones: An SVR Approach Supported by HSA Chromatography. [PDF]

Int J Mol Sci
Singh YR, Nisterenko W, Fedorowicz J, Sączewski J, Szulczyk D, Greber KE, Sawicki W, Ciura K.   +7 more
europepmc   +1 more source

Interpretable QSAR models for acute oral toxicity via tuned XGBoost and hybrid data sampling techniques. [PDF]

Sci Rep
Elsayad AM, Zeghid M, Ahmed HY, Elsayad KA.   +3 more
europepmc   +1 more source

The Tsetlin Machine: A "Third Way" in QSAR Modeling. [PDF]

J Chem Inf Model
Clarke PFA, Cmelo I, Helin R, Shende MK, Granmo OC, Fayne D.   +5 more
europepmc   +1 more source

Grain-Size-Dependent Hydrogen Evolution and Oxygen Evolution Reaction Behavior of a Non-Equiatomic Fe₄₁Mn₂₅Ni₂₄Co₈Cr₂ High-Entropy Alloy. [PDF]

Materials (Basel)
Jeong HT, Kim WJ.
europepmc   +1 more source

Optimizing cohort criteria for multi-country analysis of women experiencing menopause in administrative databases. [PDF]

BMC Med Res Methodol
Banks V, Brash J, Caetano C, Dinkel-Keuthage C, Herrera R, Janssenswillen C, Saadedine M, Schoof N, Moeller C.   +8 more
europepmc   +1 more source