#ML4Chem

Stijn De Baerdemacker

@cortogantese.bsky.social

10 months ago

Slide of Alexandre de Camargo's talk on normalizing flows for orbital free DFT. Left panel shows a flow from a gaussian base distribution to a bimodal distribution for LiH at 10.0bohr. Right panel shows three distributions at R = 0.7, 2.95 & 10.0bohr

Wonderful talk and discussion by Alexandre de Camargo from @rovargash.bsky.social group at #QuNB group meeting this morning, sailing us through a #NormalizingFlow perspective of #Orbital-FreeDFT. More details at: dx.doi.org/10.1088/2632... #chemsky #theochem #ml4chem

Stijn De Baerdemacker

@cortogantese.bsky.social

1 year ago

Slide of Amer El-Samman's PhD defense, showing a cross road in the woods. Text says: Chemical Modelling at Crossroads.

Big congrats to QuNB group member Amer El-Samman for successfully defending his PhD thesis on #InterpretableML for #chemsky! Amer's work undeniablly set the tone for the next years in the lab re: #ML4Chem. Awesome scientist, great communicator, check it out aichemist.ca #ProudPI #compchem (1/2)