Ever get tired of tiny timesteps bottlenecking your MD simulations?
We show how to train a model for large-timestep Hamiltonian dynamics directly on standard MLFF datasets. ๐ก๐ผ ๐ฟ๐ฒ๐ณ๐ฒ๐ฟ๐ฒ๐ป๐ฐ๐ฒ ๐๐ฟ๐ฎ๐ท๐ฒ๐ฐ๐๐ผ๐ฟ๐ถ๐ฒ๐, ๐ป๐ผ ๐๐ป๐ฟ๐ผ๐น๐น๐ถ๐ป๐ด, ๐ป๐ผ ๐๐ฒ๐ฎ๐ฐ๐ต๐ฒ๐ฟ needed!
๐งต๐
thank you @adrianhill.de! Complex problems require easy solutions!
If you ever wondered about the pros and cons of Euclidean symmetries in generative models for molecules, stop by at our #NeurIPS poster on Thursday morning ๐งฌ #AI4Science
SO3LR is now published in @jacs.acspublications.org โ๏ธ
Itโs a pre-trained #ML #forcefield, applicable to #proteins, #glycoproteins and #lipids in explicit water or vacuo. ๐งฌ
Test it right now and run you own simulations
๐ github.com/general-mole...
#AI4Science #MachineLearning
The room I was given to teach #PhysicalChemistry @uoft.bsky.social has no chalkboards ๐ฑ - o tempora, o mores! But then I can just as well record and share my lectures here: youtube.com/playlist?lis...
Microsoft researchers introduce MatterGen, a model that can discover new materials tailored to specific needsโlike efficient solar cells or CO2 recyclingโadvancing progress beyond trial-and-error experiments. www.microsoft.com/en-us/resear...
Excited to share our latest work on Euclidean fast attention, which enables learning global atomic representations at linear cost! ๐ฅ
The representations describe the distance and orientation between atoms, crucial for modeling molecular systems
tinyurl.com/47xud8nr
#MachineLearning #AI4Science
would be great if you can add me as well. Thanks :-)
The first list filled up, so here's a second list of AI for Science researchers on bluesky.
Let me know if I missed you / if you'd like to join!
bsky.app/starter-pack...
would like to be added as well. Thx :-)
I think @ssnio.bsky.social is missing :-)
