Results 221 to 230 of about 78,220 (312)

Gaussian Process Regression–Neural Network Hybrid with Optimized Redundant Coordinates: A New Simple Yet Potent Tool for Scientist's Machine Learning Toolbox

Advanced Intelligent Discovery, EarlyView.
A machine learning method, opt‐GPRNN, is presented that combines the advantages of neural networks and kernel regressions. It is based on additive GPR in optimized redundant coordinates and allows building a representation of the target with a small number of terms while avoiding overfitting when the number of terms is larger than optimal.
Sergei Manzhos, Manabu Ihara
wiley   +1 more source

Visible-light promoted late-stage chlorination and bromination of quinones and (hetero)arenes utilizing aqueous HCl or HBr as halogen donors. [PDF]

Commun Chem
Zhang Y, Nong J, Wang Y.
europepmc   +1 more source

Predicting Materials Thermodynamics Enabled by Large Language Model‐Driven Dataset Building and Machine Learning

Advanced Intelligent Systems, EarlyView.
Illustration of text data mining of rare earth mineral thermodynamic parameters with the large language model‐powered LMExt. A dataset is built with mined thermodynamic properties. Subsequently, a machine learning model is trained to predict formation enthalpy from the dataset.
Juejing Liu, Haydn Anderson, Noah I. Waxman, Vsevolod Kovalev, Byron Fisher, Elizabeth Li, Xiaofeng Guo   +6 more
wiley   +1 more source

Conformationally restricted goniofufurone mimics with halogen, azido or benzoyloxy groups at the C-7 position: Design, synthesis and antiproliferative activity

, 2018
Miloš Svirčev, Goran Benedeković, Ivana Kovačević, Mirjana Popsavin, Vesna Kojić, Dimitar Jakimov, Tatjana Srdić‐Rajić, Marko V. Rodić, Velimir Popsavin   +8 more
openalex   +2 more sources

Tunable Charge Transport Properties Through Precise π‐Stacking Modulation in Isostructural Porous Molecular Conductors

Angewandte Chemie, EarlyView.
An intrinsic structure–property relationship in through‐space conductive MOFs is investigated using a series of counterion‐free porous molecular conductors (PMC‐3) with carrier‐doped π‐stacked columns. The constant carrier density and halide‐dependent tunable π‐stacking geometry in PMC‐3 enable the discovery of a linear correlation between the lattice ...
Liyuan Qu, Hiroaki Iguchi, Kenta Ueno, Shinya Takaishi, Masahiro Yamashita, Chanel F. Leong, Deanna M. D'Alessandro, Takao Tsumuraya, Wakana Matsuda, Shu Seki, Ryotaro Matsuda   +10 more
wiley   +1 more source

Supramolecular covalency of halogen bonds revealed by NMR contact shifts in paramagnetic cocrystals. [PDF]

Chem Sci
Sasikumar A, Novotný J, Chyba J, Kobera L, Marek R.   +4 more
europepmc   +1 more source

Stable BF2 Boracycles as Versatile Reagents for Selective Ortho C–H Functionalization

Angewandte Chemie, EarlyView.
We report a robust, metal‐free and scalable synthesis of stable BF2 boracycles via directed ortho CH borylation, delivering isolable, shelf‐stable reagents without chromatographic purification. These BF2 boracycles exhibit unique and tunable reactivity, enabling highly selective ipso‐functionalization across a broad range of transformations.
Ganesh H. Shinde, Jonatan Babiker, Michelle Mebrahtu, Anaïs Prigent, Gauthier Foucras, Yogesh N. Aher, Francoise M. Amombo Noa, Magnus J. Johansson, Janez Košmrlj, Ross D. Jansen‐van Vuuren, Thomas Cailly, Henrik Sundén   +11 more
wiley   +1 more source

Unique halogen-π association detected in single crystals of C-N atropisomeric <i>N</i>-(2-halophenyl)quinolin-2-one derivatives and the thione analogue. [PDF]

Beilstein J Org Chem
Uchibori M, Murate N, Shima K, Sakagami T, Kanehisa K, Richards GJ, Hori A, Kitagawa O.   +7 more
europepmc   +1 more source

Unnatural Amino Acid and Emerging Chemistry Approaches to Map RNA–Protein Interactions

Angewandte Chemie, EarlyView.
This review highlights emerging chemistries for mapping RNA–protein interactions, including genetically encoded unnatural amino acids, novel photocrosslinkers, and non‐photoactivatable crosslinking systems. We compare their mechanisms, reactivity and applications, outlining how these next‐generation tools enable higher‐resolution, site‐specific ...
Eryn Lundrigan, Parrish Evers, Elexa Scott, John Paul Pezacki   +3 more
wiley   +1 more source

Development of Selective PARP1 Inhibitors for Treatment of Cancer. [PDF]

ACS Med Chem Lett
Zhou X, Liang SH.
europepmc   +1 more source