🔬Our new work introduces MolOpt: Autonomous Molecular Geometry Optimization through Multiagent 🤖#Reinforcement #Learning at The Journal of Physical Chemistry B: pubs.acs.org/doi/10.1021/acs… #MolecularOptimization #compchem @iiit_hyderabad

Continuous leakage of drainage water on Rajapushpa Provincia/ Muppa Road from the last 3 days. Causing great inconvenience to residents & workers in near by communities. @CommissionrGHMC @GHMCOnline @gadwalvijayainc @HMWSSBOnline

Structure prediction of alternative protein conformations | @NatureComms - Cfold, a structure prediction model designed to predict alternative protein conformations. - Train AF2 without the Template Track and focus on MSAs and coevolutionary signals - Predict different conformations using Dropout and MSA Clustering Link: nature.com/articles/s41467-0…

Dynamic PDB: A New Dataset and a SE(3) Model Extension by Integrating Dynamic Behaviors and Physical Properties in Protein Structures - Dynamic PDB contains 12.6K proteins subjected to 1 microsecond of molecular dynamics simulations with detailed physical properties such as atomic velocities, forces, and potential/kinetic energies - Select high-resolution structures (≤ 2.0 Å) proteins with fewer than 500 AA, excluding membrane proteins and proteins with coil-loop conformations - Use OpenMM (Amber-ff14SB force field) for MD simulation with two equilibration phases: a canonical ensemble (NVT) and an isothermal-isobaric ensemble (NPT) - Build SE(3)-diffusion with conditional physical properties (velocity and force) and Invariant Point Attention Preprint: arxiv.org/abs/2408.12413

Check out my new work with @FrankNoeBerlin where we answer if the structure of different protein conformations really can be predicted. nature.com/articles/s41467-0… Also try the Colab to see if your protein has different conformations: colab.research.google.com/gi…

I just found a playlist with the lectures of the Rosetta Common Bootcamp (2023): PyRosetta, AlphaFold2, ProteinMPNN, Protein language models and Diffusion models🔥 Protein Modeling and Design with PyRosetta and Machine Learning youtube.com/playlist?list=PL… 📝 rosettacommons.github.io/PyR…

Great new work by Jonas Elsborg and @ArghyaBhowmik5 @DTUEnergy @DTUtweet - 'ArtiSAN: navigating the complexity of material #structures with deep #reinforcementlearning' - iopscience.iop.org/article/1… #machinelearning #materials #AI #catalysis #compchem #alloys #energy #graphs

Understatement of the year...

Very exciting to share: AQuaRef- #CryoEM and XRD protein structure refinement with #MachineLearning #QM Teamwork by @MalgoBiczysko @Kavi_Dil @Zubatyuk @adrian_roitberg @waller_lab @hokru_science @PendingAI and @LBNLresearch team 💪 biorxiv.org/content/10.1101/… #compchem

Excited to share a new pre-print from the lab -- first lead by twitter-less Ross Irwin. In this paper, we present a highly and efficient E(3) equivariant architecture, scale optimal transport. Via flow matching we build an efficient mol. generator arxiv.org/abs/2406.07266

Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States | ChemRxiv - go.shr.lc/4aSL0LI

✔️Registration is open ✔️Great speakers @tiwarylab @drannaduncan @Matth_Chavent @tristanbereau @smnlssn @MicheleCeriotti @FergLab @XuhuiHuangChem @olexandr @gdefabritiis @Rebecca_Wade_C @KarenPalacioR @BettinaGKeller @ChengBingqing... 📍Great place @mpi_polymer 🗓️Sep 17-19,2024

#SandeshkhaliCase | "BJP forced me to sign blank papers": Woman withdraws rape complaint against TMC leaders @MickyGupta84 reports

Rahul Gandhi has agreed to do a 1-on-1 debate with Narendra Modi. Will Modi accept?

Shri Rahul Gandhi has accepted the invitation for a public debate with Shri Narendra Modi. And the ball is now in the court of Shri Narendra Modi.

Interested in catalytic simulations? Check out our @cecamEvents workshop in Liguria (Italy) Oct. 7-9, to explore modern approaches (incl. #ML) to simulate catalytic reactivity under realistic conditions! Apply by June 15 through CECAM bit.ly/cecam2024catalysis #compchem please RT

Cap must be there for efficient work .. how a professor can guide 10-12 students .. IITs PhD are taking 6-7 years .. as lack of time with professor

We research, build and ship some of the most exciting and challenging products in the world, with passion from Nairobi. Come join us build M365 Copilot. We ❤️ engineers and scientists that ❤️ breaking and building things! jobs.careers.microsoft.com/g… @MasakhaneNLP @DeepIndaba

How to start a PhD

Stay tuned for more details on our featured speakers, judges, and in-person locations! Save the date: May 8-9th, 2024. Together, let's unlock new frontiers in materials and chemistry research! eventbrite.com/e/llm-hackath…

Hey chemtweeps #compchem and ML folks. If you work with LLMs in chemistry and related sciences please consider submitting a paper. This is going to be great focused issue