EduardoM

Hi @LatinXChem, here is the "COMPAS Phase 2: Hetero-Polycyclic Aromatic Hydrocarbons " an important milestone of the COMputational database of Polycyclic Aromatic Systems (COMPAS) project #LatinXChem23 #LatinXChemComp #Comp107 @digital_rsc, @PCCP, @ChemRxiv, @LufacIDT

@raz_sauber_ The people of Israel live

This is the most Israeli thing I’ve seen. Taken at the Weizmann Institute of Science, following the Iranian attack.

@inigo_iribarren That's a very good one.

Hello beautiful community I am preparing a seminar about making nice scientific figures and graphs (because, apparently, work intrusion is my real passion). Do you have any good figures/graphs that I should show? I will obviously include the greatest figure of all time.

@casaltmrn @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT 1. Weiss, T., Mayo Yanes, E., Chakraborty, S. et al. Guided diffusion for inverse molecular design. Nat Comput Sci 3, 873–882 (2023). 2. Chakraborty, S., Mayo Yanes, E., Gershoni-Poranne, R. Beilstein J. Org. Chem. 2024, 20, 1817–1830."

@casaltmrn @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT We then used this refined dataset to explore structure-property relationships in this chemical space[1] and to train an equivariant diffusion model for the inverse design of polycyclic aromatic molecules.[2]

Hi @LatinXChem, here is the "COMPAS Phase 2: Hetero-Polycyclic Aromatic Hydrocarbons " an important milestone of the COMputational database of Polycyclic Aromatic Systems (COMPAS) project #LatinXChem23 #LatinXChemComp #Comp107 @digital_rsc, @PCCP, @ChemRxiv, @LufacIDT

I can not avoid the pain and sorrow from today's atrocities against the people of Israel. No words can describe them, no mental acrobatics can justify them. I can't stand still today, and I will never. 🇮🇱

Save the date! Join us for #LatinXChem24 X conference on October 14th and 15th, 2024. Spread the word to participate in one of the largest online conferences in the world. You have until September 15th for registering your poster. Registration form: forms.gle/wFGKqvLQu8CL3D…

@olexandr 🥳🥳🥳🥳

Finally a proper threading and parallel execution in Python! 👏

Hey check-out new position at the interface of computational chemistry, deep learning and physical organic chemistry.

@kasia_pienko thank you!!!

@eddMayo Congratulations! 🎊

Thrilled to share that my first paper is now live! 📚🎉 Huge thank to the amazing team that brought this dataset alive. Check out this #compchem dataset designed to boost the organic electronics development and let me know what you think 😁.

One week until our 6th online symposium will take place📅🔜💻 Do not miss out and register for free: tinyurl.com/onlinemml24 ✅ 🙏Retweet #community #MachineLearning

@cacarden @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT we are also using interpretable ML/DL to analyze the data se we can extract structure-property relationships and derive new design principles for functional compounds. pubs.acs.org/doi/full/10.10…

@eddMayo @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Great work Eduardo. I wonder if even a simpler approximation such as an extender Huckel would do the job for these systems … as you said, there is “little” diversity in this sector of the chemical space and it may be possible that properties are mainly dictated by topology

@ed_chamorro9 @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Yes, that is exactly what we are aiming to do. We have already used these data to train a deep generative model to design new functional PASs (nature.com/articles/s4358…).

@eddMayo @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Hi Eduardo! Outstanding work. This will undoubtedly enhance the data pool for exploring structure–property relationships in a data-driven manner. Could you comment on how this might aid in conceptualizing and creating new functional compounds?

@cacarden @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT You are absolutely right! The topology strongly affects the electronic properties to a large extent. We have shown that the longest linear stretch Is in fact the determining factor for polybenzenoids. When ring heterogeneity is added, this effect persists, but is more nuanced.

@cacarden @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT The extended Hückel method can provide insights into the electronic structure of PAHs, although it does not capture all the details of their electronic behavior nor is able to provide a framework for the geometry optimization.

@fjduarteg @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Thank you 🙏

@eddMayo @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Great work, Eduardo!

@HalisSeuret @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT @BoadoCercis good job😎

Hi @LatinXChem community! I'm glad to participate in this #LatinXChem23 edition with our work "A DFT Study of the Adsorption and SERS of Pyridine on M10N10 (M, N = Cu, Ag) Tetrahedral Clusters". #LatinXChemComp #Comp003 @digital_rsc @PCCP @ChemRxiv @LufacIDT @BoadoCercis 🇨🇺🇨🇺🇲🇽🇲🇽