Results 221 to 230 of about 315,569 (268)

ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction Models. [PDF]

J Chem Inf Model
De Landsheere J, Zamyatin A, Karwounopoulos J, Heid E.   +3 more
europepmc   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Identification of Quality Markers in Viola kunawaresis Royel Using HPLC Fingerprints, Chemometric Analysis, and Network Pharmacology. [PDF]

Biomed Chromatogr
Liu H, Zhao R, Xu H, Manaer T, Pan L, Jin L, Ayupbek A.   +6 more
europepmc   +1 more source

Dynamic Covalent Networks of Molecular Clusters for Hard and Impact‐Resistant Glass with Feasible Processability

Advanced Science, EarlyView.
Molecular granular material glass is fabricated by crosslinking sub‐nm POSS clusters with dynamic borate ester bonding while the materials combine high transparency, modulus, and hardness with superior impact resistance and (re)processability, offering a promising strategy for creating robust yet highly processable organic glasses.
Haiyan Xiao, Jia‐Fu Yin, Linjie Lan, Wei Liu‐Fu, Panchao Yin   +4 more
wiley   +1 more source

MoleculeFormer is a GCN-transformer architecture for molecular property prediction. [PDF]

Commun Biol
Qin M, Sun Z, Feng L, Han C, Xia J, Han L.   +5 more
europepmc   +1 more source

Development of machine learning models to identify potentially active compounds against tuberculosis. [PDF]

Sci Rep
Rawat A, Gupta S, Pal C, Chowdhury S.
europepmc   +1 more source

ATR-FTIR Spectroscopy for Detection of Anti-interferon-Gamma Autoantibodies. [PDF]

ACS Omega
Hongsa C, Wongwattanakul M, Chatchawal P, Srisai P, Chetchotisakd P, Anunnatsiri S, Manbenmad V, Lertmemongkolchai G, Phanabamrung S, Nithichanon A.   +9 more
europepmc   +1 more source

Relationship of finger dermatoglyphics with ameloglyphics and their values as dental caries predictors in primary teeth. [PDF]

BMC Oral Health
Grawish LM, Hamza BE, El-Hawary YM, Attia NM.   +3 more
europepmc   +1 more source