building tools to accelerate drug discovery.
tau ceti
Joined August 2018
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Lexin Chen retweeted
[𝗔𝗡𝗡𝗢𝗨𝗡𝗖𝗘𝗠𝗘𝗡𝗧] 📢 Chemical Computing Group & @AmerChemSociety @ACSCOMP Division, congratulate the 𝗔𝗖𝗦 𝗦𝗽𝗿𝗶𝗻𝗴 2025 𝗖𝗖𝗚 𝗘𝘅𝗰𝗲𝗹𝗹𝗲𝗻𝗰𝗲 𝗔𝘄𝗮𝗿𝗱𝘀 𝘄𝗶𝗻𝗻𝗲𝗿𝘀! More info @ the ACS COMP Division Awards webpage bit.ly/2HyI1Nc #CompChem #CADD
Lexin Chen retweeted
#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
Lexin Chen retweeted
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/dr…
Lexin Chen retweeted
Check @pablitoarantes's amazing #GoogleColab project to use #MDANCE: colab.research.google.com/dr…
A great tool if you are interested in #clustering MD simulations.
@lexinc_ #compchem
Lexin Chen retweeted
Hi,
@LatinXChem
Presenting my work "Exact Second Order Flexible Ansatz for N-body Perturbation Theory (FANPT)" at #LatinXChem24 #Comp105 #LatinXChemComp
@GroupQuintana
@UFChemistry
Lexin Chen retweeted
Hi! @LatinXChem ,here I will present our work about a pedagogical tool that can be used in chemistry class. "What happens if two cats are combined?,gouting the Schrödinger's cat with python"
#LatinXChem
Lexin Chen retweeted
@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.
Lexin Chen retweeted
Hi @LatinXChem, presenting my work "Machine Learning Prediction of NMR Chemical Shifts Using Discrete Representation" at #LatinXChem24 #LatinXChemComp #Comp061
#ML #NMR
Lexin Chen retweeted
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 🧵:
Lexin Chen retweeted
Hi,
@LatinXChem
Presenting my work "FANPT: Flexible Ansatz for N-Body Perturbation Theory" at #LatinXChem24 #Comp104 #LatinXChemComp @GroupQuintana
@UFChemistry
Lexin Chen retweeted
Creation-CC: another flavor of wavefunction inspired by Coupled cluster and geminals.
#chemis
Hi @LatinXChem, I am presenting my work "Breaking particle-number symmetry in Coupled-Cluster wavefunctions". #LatinXChem24 #LatinXChemComp #Comp195 @GroupQuintana @UFChemistry
Lexin Chen retweeted
👋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
Lexin Chen retweeted
Hi @LatinXChem, I am presenting my work "Breaking particle-number symmetry in Coupled-Cluster wavefunctions". #LatinXChem24 #LatinXChemComp #Comp195 @GroupQuintana @UFChemistry
Hi @LatinXChem👋presenting my work "MDANCE: flexible and versatile 𝘯-ary clustering package"🪩at #LatinXChem24 #Comp097 #LatinXChemComp @GroupQuintana @UFChemistry 🧵1/n
This work is powered by @mdanalysis and available as an MDAKit! 10/n github.com/MDAnalysis/MDAKit…
Hi @LatinXChem👋presenting my work "Molecular pathways through Sampling Hierarchical Intrinsic N-ary Ensembles (SHINE)"✨at #LatinXChem24
#Comp096 #LatinXChemComp @GroupQuintana @UFChemistry
A fabulous collaboration with @ltchong group and AdK simulation data from @mdanalysis ☺️
In a nutshell🌰 MDANCE can be used to analyze and improve enhance sampling simulations, like in the construction of non-Boltzmann reservoirs for REMD, and in the postprocessing of WE simulations, like shown in our SHINE methodology 9/n xitter.cf/lexinc_/status/1845650…
Hi @LatinXChem👋presenting my work "Molecular pathways through Sampling Hierarchical Intrinsic N-ary Ensembles (SHINE)"✨at #LatinXChem24
#Comp096 #LatinXChemComp @GroupQuintana @UFChemistry
The methods included in MDANCE can also be used to explore chemical space with remarkably large number of molecules. Check our other work with BitBIRCH 8/n
Code: github.com/mqcomplab/bitbirc…
Paper: biorxiv.org/content/10.1101/…