Jan D. Estrada Pabón

Team: @_jdep_ , Martin, @toddjmartinez & me. Code: github.com/mtzgroup/mlp_g… Data: zenodo.org/records/170429… Paper: pubs.acs.org/doi/10.1021/ac… @JCIM_JCTC #compchem

Locating transition states is often a #compchem challenge. We find that geodesics (shortest length paths) on ML PES can yield excellent initial geometries for transition state optimization on DFT PES (even compared to pure DFT frozen string method/FSM!). Preprint below!

The National Science Foundation's Graduate Research Fellowship Program has awarded eight Haverford alums pursuing graduate degrees. Learn more about these alums, their current programs and what inspired them at #HaverfordCollege: hav.to/fgu

We are hosting a virtual preview day on Friday, Nov 11 to help recruit the next generation of theoretical chemists at Stanford. Check it out here: sites.google.com/view/chemprevi…. We encourage students from groups historically underrepresented in STEM to apply!

B3LYP B3Laugh B3Love

@leslielqn05 ive been told that is a forbidden question for anyone in 3rd year+ 😂

Apparently being a 3rd year doc student is the year where the “how many years do you have left?” question begins… … and the answer is, I DON’T KNOW 😭😭😭😭

Me trying to find a variable name for my data frame:

Efficient sampling of MD trajectories using extended similarity indices. Presenting a new diversity picker and novel similarity measures. Great collaboration with @bajuszdavid @AnitaRaczPhd Levente and Karoly! #compchem #openaccess @UFChemistry @JCIM_JCTC pubs.acs.org/doi/10.1021/ac…

@vwcruzeiro @mtzlab

I made this figure to summarize the different projects I am working on here at the @mtzlab . So... Why not sharing it with you all? 😉

Today I saved myself an hour of writing 100 lines of Python by spending two hours writing 20 lines of Bash

Extraterrestrial molecules, imaged by atomic force microscopy, onlinelibrary.wiley.com/doi/10.1111/ma…

@JPCarv22 Felicidades!!!

I got my first grad school acceptance today :))))))

@ghutchis @LatinXChem When generating the plate of experiments, we switch the conditions (e.g. feat_A > 0.5 —> feat_A < 0.5). Noticing which conditions are most detrimental to crystal formation would allow for an experimental “feature importance”. (2/2)

@ghutchis @LatinXChem Hello Geoff Hutchingson! Thank you for your question. We can generate a computational assessment of feature importance by assigning features closer to the root node of the decision tree as being more important. However, the experiment set generations gives a better say! (1/2)

Excited to share my submission for @LatinXChem, "Using machine learning to create experimentally testable hypotheses"! #LatinXChem #LXChemComp #Comp105

@LatinXChem @kdphd @alexnorquist @mansoor_ani For a more in-depth look into the project details, please check out the following link for an interactive presentation ! jdep-latinxchem-2021.blogspot.com/2021/09/blog-p… Please feel free to ask any questions in the thread or in the comment section of the website

@LatinXChem This work was carried out as part of my Haverford College senior year thesis, co-mentored by @kdphd and @alexnorquist! Had the opportunity to work closely with Dr. Venkateswaran Shekar, @mansoor_ani, and Margaret Zeile during this project.

@leslielqn05 why are there literally no parking spots on campus

First time driving by myself at Stanford: Parks in between two spots, tries to fix three times, ends up in same position If this is a representation of my second year, I don't want it 😤😤

@_jdep_, your poster submitted to #LatinXChem2021 has been accepted for presentation in the #LXChemComp category. After the deadline, we'll let you know the registration number and further details. See you on Sept 20!

@AireAcido podría hasta ser un joker de cartas de juego! Estaría brutal un deck de cartas en este estilo