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Hi LatinXChem, presenting my work "Machine Learning Prediction of NMR Chemical Shifts Using Discrete Representation" at #LatinXChem24 #LatinXChemComp #Comp061 #ML #NMR

👋Hi LatinXChem, presenting our work🖥️‘IGMPlot: A More Comprehensive Toolkit for Better Understanding the Structure and Reactivity of Complex Chemical Systems’🧬🧪⚗️⚛️at #LatinXChem24 #LatinXChemComp #Comp022 #CompChem #Chemistry #ElectronDensity #Descriptor #IGMPlot #ELF #DFT

Hi LatinXChem! I am happy to share my work "Learning reaction barriers with on-the-fly generation of informative reaction representation: Hydrogen Atom Transfer reactions as a case study" 🇨🇺🇫🇷 #LatinXChem24 #LatinXChemComp #Comp033 More info in the 🧵:

Hi LatinXChem, presenting my work "Computational analysis of phytochemicals with anticancer activity" at #LatinXChem24 #LatinXChemComp #Comp108 #BreastCancer #Xanthones

Creation-CC: another flavor of wavefunction inspired by Coupled cluster and geminals. #chemis

Hi, LatinXChem Presenting my work "FANPT: Flexible Ansatz for N-Body Perturbation Theory" at #LatinXChem24 #Comp104 #LatinXChemComp Miranda Quintana Group UF Chemistry

Hi, LatinXChem Presenting my work "Exact Second Order Flexible Ansatz for N-body Perturbation Theory (FANPT)​" at #LatinXChem24 #Comp105 #LatinXChemComp Miranda Quintana Group UF Chemistry

LatinXChem #LatinXChemComp #Comp037 "BitBIRCH: Efficient molecular clustering algorithm" Have tried to cluster a BILLION molecules? If you tried the common Taylor-Butina algorithm, possibly your job was killed minutes after. That won't have with BitBIRCH.

Check Pablo Arantes - @pabloarantes.bsky.social's amazing #GoogleColab project to use #MDANCE: colab.research.google.com/drive/1I-cpG3g… A great tool if you are interested in #clustering MD simulations. Lexin Chen #compchem

For anyone interested in protein folding & AlphaFold, checkout this Colab notebook accompanying our recent work on asking if AF can predict protein folding process 🤔. Use it to guide experiments, show students the beauty, limitations of AF and enjoy! colab.research.google.com/drive/1m8mMC4f…

#retweet Join our group Fall 2025! Projects: method development for drug design, ML, and MD simulations. Candidates with a strong coding background (specially in C++) are ideal! Apply through: chem.ufl.edu/graduate/ Deadlines: Preferred: December 1st Final: December 15

why tf is it writing code

also at🦋 lexinc.bsky.social 🦋

every C/C++ textbook should explain pointers like this

[𝗔𝗡𝗡𝗢𝗨𝗡𝗖𝗘𝗠𝗘𝗡𝗧] 📢 Chemical Computing Group & American Chemical Society ACS COMP Division, congratulate the 𝗔𝗖𝗦 𝗦𝗽𝗿𝗶𝗻𝗴 2025 𝗖𝗖𝗚 𝗘𝘅𝗰𝗲𝗹𝗹𝗲𝗻𝗰𝗲 𝗔𝘄𝗮𝗿𝗱𝘀 𝘄𝗶𝗻𝗻𝗲𝗿𝘀! More info @ the ACS COMP Division Awards webpage bit.ly/2HyI1Nc #CompChem #CADD