#CASP16 has begun! First #RNA target R1203 is available for 3D structure prediction. It's an important regulatory element in HIV. Will #deeplearning outperform humans? predictioncenter.org/casp16/targetl…

Ithaca is gorgeous!

🗣️Don't miss the deadline (May 31) to register for this CECAM - Psi-k workshop bridging the worlds of machine learning and biomolecular simulations. Submit your work for oral or poster presentations! See you soon at Max-Planck-Institut für Polymerforschung !😃

cecam.org/workshop-detai…

Very excited about visiting Cornell chemistry and chemical biology this week for department seminar! events.cornell.edu/event/ccb-semi…

thanks to Erik Thiede (he /him) for hosting. I look forward to learning new things and a bit of running in a new city :)

Simulating crystallization in a supersaturated colloid suspension: Revisiting a classic and rich problem through the lens of machine learning based enhanced sampling. PhD student Vanessa Meraz's first paper/preprint!

arxiv.org/abs/2404.17722

Group dinner/bbq at my place to say farewell to Dedi Wang and welcome to Mariadelia Argüello-Acuña - featuring for once the full group plus one guest

I have over last ~2-6 yrs moved my lab towards AI & translation science not because basic science problems are solved/intractable- but because (1) they have become *sufficiently* tractable that enables building upon that knowledge, (2) basic science + AI + translation = 🔥🧠🏆

Short-time Infrequent Metadynamics (ST-iMetaD) is now published in JCTC JCIM & JCTC Journals, Wooohooo!
doi.org/10.1021/acs.jc…

Very proud of this one 😁
Congratulations Ofir Blumer!
Colab w/ Shlomi Reuveni 👑
School of Chemistry, Tel Aviv University
BioSoft@TAU

But wait, there is more to come this year 😉

I started doing enhanced sampling as 2nd year PhD student in 2009 & thought maybe I will move to something else. 15 years past,now I realize indeed everything (MD,ML,bio ...) is an iterative sampling problem - make mistakes, learn, make more mistakes, learn till convergence/🏆/💀

Lots of energy and enthusiasm at the new IHC! It was a pleasure showing County Exec Marc Elrich, Dean Amitabh Varshney & others a glimpse of how my group is shaping and leading the Therapeutic Discovery effort at IHC - powered by AI, grounded in theoretical chemistry

ihc.umd.edu

Just published in JCIM & JCTC Journals: how to extract *meaning* from arbitrary high-dim time series data? By using a dynamics based prior, our method outperforms β-VAE & other SOTA. Led by Dedi Wang, supported by DOE Office of Science

Paper: pubs.acs.org/doi/10.1021/ac…
Code: github.com/tiwarylab/Dyna…

We are so excited to welcome Mariadelia Argüello-Acuña from UMD Biophysics & Chemical Physics Programs Institute for Physical Science and Technology as Biophysics PhD student in our group! Mariadelia will be pushing the frontiers in applying AlphaFold2-RAVE for conformation selective drug discovery in colorful,flexible proteins

go.umd.edu/tiwarylab_group

New preprint: learning biasing variables as information bottleneck for *quantitative* drug residence times across 11 orders of magnitude, compared against long MD/expts. Grad student Suemin's first paper ever!

Preprint: biorxiv.org/content/10.110…
Demo code: github.com/tiwarylab/SPIB…

40 miles for the week, and a sub 2hr impromptu pre-breakfast half-marathon for the first time in what feels like ages (I was running 1:30~ half last year pre-injury).

7 months to Philadelphia marathon.

Happy to be reunited after a week apart

5 days in Trento: Gave a talk, learnt a lot from many talks, lots of long discussions and managed to run total 50km. Now quick afternoon/evening in Verona before flight back home

Fantastic experience in an incredible place. Learnt a lot of new things :) Grazie mille, organizers. a prossima volta