Max Venetos

Materials science PhD student at UC Berkeley.

[Global NMR Discussion Meetings @global_nmr]

Please RT again. Congratulations to all the winners of
@global_nmr Twitter Conference 2023 #GlobalnmrTC2023🎉

We want to thank all the participants, sponsors, and judges. We look forward to bringing this vibrant event back to the #NMR community in 2024!

#NMRchat #chemtwitter

[Max Venetos @MaxwellVenetos]

@FedericoParuzzo Correction: MAE of 0.1 Hz

[Max Venetos @MaxwellVenetos]

Happy to share an example of using machine learning to greatly reduce the cost of NMR crystallographic refinements with little to no loss in accuracy. #GlobalnmrTC2023

[Max Venetos @MaxwellVenetos]

@FedericoParuzzo Our J-coupling model had an MAE of approx. 0.4 Hz. For the shielding model you can find many of the tensor metrics reported in
https://t.co/BeX2mdTYx1

[Max Venetos @MaxwellVenetos]

@vipin0111 What exactly do you mean by disorder in this context? Im happy to discuss more but for now I'll direct you to our paper in which we explored the tensor predictions in more detail https://t.co/BeX2mdTYx1

[Max Venetos @MaxwellVenetos]

@Michael_A_Hope Its certainly possible to use the DFT calculations the ML models were trained with but may require too much time/resources to be practical. Brouwer's original study used HF/6-311G(2df) for shielding and it was still a multi-day endeavor. Add in J-coupling and it may take too long

[Max Venetos @MaxwellVenetos]

@Michael_A_Hope Thanks for the question! Shielding tensors were periodic calculations using PBE (more info: https://t.co/8BDgyGEXei) and the J-coupling was calculated using B3LYP and a locally dense basis set approach (more info: https://t.co/JZqd8gv150)

[Max Venetos @MaxwellVenetos]

@amrit_venkatesh @global_nmr Thanks for the question! The CSA tensor is not required for the refinements but it does help improve the refinement. We also saw that the J couplings did significantly improve the refinement including a huge improvement to the CSA chi squared

[Montgomery Gray @MontyG123456]

Happy to see my most recent work from the Herbert lab out in JPCC! If you are interested in how porous frameworks stack check it out! https://t.co/tEowqClaps

[Montgomery Gray @MontyG123456]

Check out our newest paper from the Herbert group where we study the importance of counterpoise correction in DFT!
https://t.co/Xkrh3o5ZkE

[Montgomery Gray @MontyG123456]

https://t.co/vGGl0SDvXI
If you have ever been curious about how different energy components behave across basis sets check out my newest paper from the Herbert Lab!

[Global NMR Discussion Meetings @global_nmr]

Tuesday, November 23, Prof. Ilya Kuprov @Ilya_Kuprov will present "What goes on inside the nucleus: origins of nuclear magnetic and quadrupole moments"

11am Boston/5 pm Paris/9:30pm Delhi

Same Zoom link as last time, DM if you need it!
#NMR #NMRchat

[Kristin Persson @KPatBerkeley]

Congrats Max !