Excited to share Quetzal, a simple but scalable model for building 3D molecules atom-by-atom.
🐉 Named after Quetzalcoatl, the Aztec god of creation
We equip a standard causal transformer with a per-atom diffusion MLP to model the continuous 3D position of the next atom.
[1/3]
Hello, I'll present two works at @ACS_San_Diego in March.
1: Connecting strong and weak correlations with nonorthogonal configuration interaction
2: Waveflow: a generative neural network for learning electronic wavefunctions
See you there!
loc+time in reply #qchem#ai4science
The last paper of my PhD is finally published. It is a long journey and many thanks to all collaborators😊!
Check out the paper for a full ab initio treatment of the long-standing high-temperature superconductivity problem🧐!
https://t.co/VKcTLqFIQv
Our work on a new NNQS is officially online today! For #quantumchemistry, we introduced a highly flexible neural network ansatz for fermionic wavefunctions. For #machinelearning, we have solved the topological mismatch in normalizing flows. Check it out! https://t.co/RYvsoatqLf
Congratulations to #PrincetonU professor emeritus John Hopfield, awarded the 2024 @NobelPrize in Physics alongside @UofT's Geoffrey Hinton “for foundational discoveries and inventions that enable machine learning with artificial neural networks.” https://t.co/g65tiOECBz 👏
Exciting news!
A $30 million lead gift – from former Caltech postdocs Drs. Jack Zhang and Mary Luo – endows the Rudolph A. Marcus Center for Theoretical Chemistry. This gift pays tribute to the decades of friendship and support provided by Prof. Marcus.
https://t.co/bxyWhfARtO
Bo’s CVPR paper. A perfect example in which geometry plays an impotent role in deep learning. On the other hand, DL expands capabilities of geometry. The open problem of having a 3D Tutte embedding is obtained by composing 2D ones.
Big thanks to the ACTC organizers. I’ve had much fun learning about my folks’ research and making new friends.
Special thanks to the chair David Beratan @BeratanGroup for the honor.
I will discuss my recently published work on accurately representing a set of orthogonal determinants with non-orthogonal determinants.
See you at the ACTC meeting!
Paper link: https://t.co/zqUpOWNvDa
Dr. Guo Chen @GuoChenChem and Dr. Chong Sun @ChongSun20 will present their posters at ACTC 2024 @UNC. Swing by and learn about our latest research!
Guo: Monday 6/17, 5:30-7:30 pm, Alumni Room, M19
Chong: Tuesday 6/18, 5:30-7:30 pm, Old Well Room, T26
#theochem#compchem
Dr. Guo Chen @GuoChenChem and Dr. Chong Sun @ChongSun20 will present their posters at ACTC 2024 @UNC. Swing by and learn about our latest research!
Guo: Monday 6/17, 5:30-7:30 pm, Alumni Room, M19
Chong: Tuesday 6/18, 5:30-7:30 pm, Old Well Room, T26
#theochem#compchem
New paper alert: React-OT: Optimal Transport for Generating Transition State in Chemical Reactions (https://t.co/RwXUSEISmq). React-OT formulates TS search as a transport problem, approaching chemical accuracy while taking only 0.5 seconds in inference on a single GPU. #compchem
Our work on selected non-orthogonal configuration interaction (SNOCI) is officially in the Journal of Chemical Theory and Computation @JCIM_JCTC, @ACSPublications.
https://t.co/AnXoT6InXr
Many thanks to my collaborators Fei Gao and Prof. Gustavo Scuseria @ScuseriaGroup
The 1st paper from the Shee lab has been accepted, entitled “On the notion of strong correlation in electronic structure theory”! Congrats to our outstanding postdoc Dr. Brad Ganoe @RiceUniversity@ChemistryRice
https://t.co/d0PqpjxePu
https://t.co/Ot8CpS5dvI
We sadly found out our CTM paper (ICLR24) was plagiarized by TCD! It's unbelievable😢—they not only stole our idea of trajectory consistency but also comitted "verbatim plagiarism," literally copying our proofs word for word! Please help me spread this.
My recent work on disordered quantum systems and many-body localization (MBL). This short article is filled with new perspectives.
Anyone working on #QuantumComputing should learn about MBL, which defers quantum decoherence.
#condensedmatter#MBL
https://t.co/0LdNUYmltK
10 years ago, PRL articles generally don't have supplemental materials.
But today, every single PRL has a long supplemental. What happened? Physics cannot be described concisely anymore? #physicalreview