Interested in what OpenFF is doing, but hard to see the big picture from our individual publications? We just published a review/perspective in J Phys Chem B that summarizes/highlights recent work! pubs.acs.org/doi/10.1021/ac…

"Non-convolutional Graph Neural Networks" by Yuanqing Wang , and Kyunghyun Cho Paper: arxiv.org/abs/2408.00165 #graphneuralnetworks

The first preprint from our cross-campus collaboration project, which applies equivariant neural networks to revolutionize various classical approaches in biomolecular modeling, is out, with spectra prediction being the first victim: doi.org/10.26434/chemr…

NYAGIM (New York Area Group for Informatics and Modeling) meetup is coming back to SCCPC again! Come to the Silver Center on Oct 1 at 6 PM for a talk by Richard Whitcomb from Osmo AI, followed by a happy hour! wp.nyu.edu/sccpc/event/si… meetup.com/new-york-area-…

Join us for the next NYAGIM event on October 1st at NYU. We will hear from Richard Whitcomb of Osmo AI about Bringing ML Driven Drug Discovery to the Fragrance Industry. Please RSVP by September 26th at: meetup.com/new-york-area-…

.NYAGIM is on Twitter now!

4⃣ [Spotlight💡] "Non-convolutional graph neural networks" Yuanqing Wang, Kyunghyun Cho arxiv.org/abs/2408.00165

I’ll be giving a talk about our recent 🥃RUM paper at the Computational Intelligence Group at Makerere University University. They’re a fascinating, growing research group in Uganda 🇺🇬 working on the interface of ML and drug discovery. Get in touch if interested! theciggroup.net/presentation_d…

What if we deploy our computational drug discovery arsenal on the design of skin care products and cosmetics? A perspective: arxiv.org/abs/2410.18101

Excited to share my latest research on accelerating decision-making in drug discovery through first-principle graph machine learning! Join me this Thursday at 310.ai! linkedin.com/events/3107256…

Check out our latest talk with Dr. Yuanqing Wang Yuanqing Wang on Non-Convolutional Graph Neural Networks! Discover how this approach is able to solve the common problems of over squashing and over smoothing in GNNs youtu.be/qdpGom893mk

Join us at this amazing place!

Announcing achira.ai  Achira will usher in the next phase of AI for drug discovery building atomistic foundation models for biomolecular simulation to harness the explosive growth of available computation and the frontiers of physics-based synthetic data

Sonya Hanson at Flatiron will be sharing her insights into free energy landscape modeling using Cryo-EM. Join us at 6 pm on Mar 18 at NYU Simons Center!

Are our machine learning force fields too accurate? So fast is the development of this field and so slow the traditional publishing process that I can only hope that these biased opinions, disguised as a review, are still relevant: doi.org/10.1063/5.0237…

A new flagship quantum chemistry dataset is out! Omol25 contains more than 100 million DFT calculations across an expanse of chemical space. Collaborating with the FAIR team on this has been super fun! arxiv.org/abs/2505.08762