Conveners
Invited talks - Chemistry 2
- Chaok Seok (Seoul National University)
4.
Delfos: deep learning model for prediction of solvation free energies in generic organic solvents
Prof.
YounJoun Jung
(Seoul National University)
08/11/2019, 13:00
Prediction of aqueous solubilities or hydration free energies is an extensively studied area in machine learning applications in chemistry since water is the sole solvent in the living system. However, for non-aqueous solutions, few machine learning studies have been undertaken so far despite the fact that the solvation mechanism plays an important role in various chemical reactions. Here, we...
Prof.
Woo Youn Kim
(Chemistry, KAIST)
08/11/2019, 13:20
The ultimate goal of chemistry is to make new molecules with desired properties. It is challenging because chemical space is very large and discrete with a wide variety of molecules. For example, there are only 108 molecules synthesized as potential drug candidates, but 1060 molecules are estimated to be existing. High-throughput virtual screening approach has attracted great attention but...
