This is the official implementation of the CSTShift model from: Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural Networks. We recommand to ...

In the organic laboratory, the 13 C nuclear magnetic resonance (NMR) spectrum of a newly synthesized compound remains an essential step in elucidating its structure. For the chemist, the ...

Abstract: This work provides a comprehensive analysis and interpretation of the graph spectral representation of traffic scenarios. Based on a spatiotemporal vehicle interaction graph, an observed ...

High-throughput experimentation (HTE), miniaturisation and route prediction are transforming the productivity of organic synthesis. However, confirming and identifying the products of reactions still ...

Advanced Chemistry Development, Inc., (ACD/Labs) has announced that Scynexis, Inc. have expanded their installation of ACD/1D NMR Processor, which eases the interpretation of NMR data through advanced ...