Results 241 to 245 of about 114,906 (245)

Fine-Tuning Directional Message Passing Neural Networks: Predicting Properties of Conjugated Organic Polymers with High Accuracy. [PDF]

Polymers (Basel)
Koskin IP, Petrosyan LS, Kazantsev MS.
europepmc   +1 more source

Partial Sigma Covalent Bonding in Transition Metals. [PDF]

J Comput Chem
Nguyen LH, Truong TN.
europepmc   +1 more source

Predicting electronic properties of molecules: a stacking ensemble model for HOMO and LUMO energy estimation. [PDF]

RSC Adv
Mahmoudi O, Kim MH.
europepmc   +1 more source

Modeling and experimental insight into the electronic and structural properties of Sodium alginate/Polypyrrole/Titanium dioxide nanocomposites. [PDF]

Sci Rep
Salem AM, Hassan RA, El-Rahman NMSA, Elhaes H, Ibrahim MA.   +4 more
europepmc   +1 more source

Benchmarking physics-inspired machine learning models for transition metal complexes with diverse charge and spin states.

Digit Discov
Cho Y, Briling KR, Calvino Alonso Y, Laplaza R, Corminboeuf C.   +4 more
europepmc   +1 more source