Chas McGill

Asst Prof in Chemical Engineering @VCU. Formerly postdoc @MITChemE. Machine learning and computational chemistry research.

[Chas McGill @_chasmcgill]

Check out our new model! EquiNet lets you predict vapor-liquid-equilibrium for new binary systems.

The model predicts both activity coefficients and vapor pressures for the system. You can make VLE envelope predictions with just the SMILES and temperature or pressure.
#compchem

[Chas McGill @_chasmcgill]

Repost for visibility please!

[Chas McGill @_chasmcgill]

Check out our new model! EquiNet lets you predict vapor-liquid-equilibrium for new binary systems.

The model predicts both activity coefficients and vapor pressures for the system. You can make VLE envelope predictions with just the SMILES and temperature or pressure.
#compchem

[Chas McGill @_chasmcgill]

We'll be at AIChE this week. Check out Z Alam's talk on the model and come talk to us about it.

[Chas McGill @_chasmcgill]

#chempostdoc #chemepostdoc

[Chas McGill @_chasmcgill]

Hi all, we’re hiring a Postdoctoral Research Associate with experience in protein expression and protein design for a project studying and modeling protein-nanoparticle interactions. Working with Leah Spangler and Katharine Tibbetts.

Please help us by sharing! Link in thread.

[Chas McGill @_chasmcgill]

https://t.co/B6VzZjlAZ6

[Camille Bilodeau @clbilodeau]

Thrilled to share I’ve received the NSF CAREER Award! 🎉

This work will use deep learning and molecular simulations to design peptide-functionalized surfaces. Thank you to NSF for this honor and to my mentors, colleagues, students, and family for their unwavering support!🚀

[Chas McGill @_chasmcgill]

Interested in a PhD on ML for chemical properties and processes?

My group at VCU is taking on a student starting in Fall 2025. Apply to either from Chem Eng or Pharmaceutical Eng programs. Reach out if you’re interested!

#compchem
https://t.co/703mTmwpai

[Chas McGill @_chasmcgill]

@barbarikon @jxmnop Generally I agree but not great for curvy or cornered arrows

[Chas McGill @_chasmcgill]

@VictorKiryak Yes. Bond exchanges at the central 4 bond carbons can lead to the dimethyls on the ends either being on the same side of the structure or opposite, without the rotational flexibility to switch back and forth. Coming from larger structure behavior. See also helicenes.

[Chas McGill @_chasmcgill]

@drmbprend Oh, I should have mentioned. I am a prof at Virginia Commonwealth University in Richmond Virginia now. So doing some teaching yeah. Have a class of first year undergrads at the moment.

[Chas McGill @_chasmcgill]

@drmbprend I’m curious about your method. Could you send me an example?

[JCIM & JCTC Journals @JCIM_JCTC]

Chemprop: A Machine Learning Package for Chemical Property Prediction #DeepLearning
https://t.co/ejsGUdvl4J
@esther_heid @kevinpgreenman @YunsieC @FHVermeire @_chasmcgill
#JCIM Vol64 Issue1 #ApplicationNote

[Kevin Greenman @kevinpgreenman]

Check out our new paper on Chemprop in @JCIM_JCTC! We describe and benchmark many additional features we've added to the package since its initial release and paper in 2019. https://t.co/w1zf2rvwzK

[Yunsie Chung @YunsieC]

Excited to share that our Chemprop package paper is published on JCIM https://t.co/1QEatAKaDz
#machinelearning #ML

[Kevin Greenman @kevinpgreenman]

I'm happy to share that our paper "Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back" was published yesterday in @ScienceMagazine: https://t.co/ahEbWGeYud

[Chas McGill @_chasmcgill]

@francoisfleuret @PennJenks What’s a good paper example of (3)?

[Chas McGill @_chasmcgill]

@JimPfaendtner For more formal communications: ConGRANTulations!