Stanford Chemistry PhD student | @mtzlab | Haverford '21 | Química Computacional | (he/him) | 🇵🇷
Joined March 2021
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Jan D. Estrada Pabón retweeted
Team: @_jdep_ , Martin, @toddjmartinez & me.
Code: github.com/mtzgroup/mlp_geod…
Data: zenodo.org/records/17042951
Paper: pubs.acs.org/doi/10.1021/acs… @JCIM_JCTC
#compchem
Jan D. Estrada Pabón retweeted
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!
Jan D. Estrada Pabón retweeted
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
Jan D. Estrada Pabón retweeted
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/chempr…. We encourage students from groups historically underrepresented in STEM to apply!
Jan D. Estrada Pabón retweeted
Me trying to find a variable name for my data frame:
ALT A screenshot from the emperor’s new groove: a cartoon llama frantically looks through dozens of identical pink vials. The vials are labeled with common names for variables like: tmp, z, X, df, df2, df_final, data…etc
Jan D. Estrada Pabón retweeted
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/acs…
Jan D. Estrada Pabón retweeted
Extraterrestrial molecules, imaged by atomic force microscopy, onlinelibrary.wiley.com/doi/…
Excited to share my submission for @LatinXChem, "Using machine learning to create experimentally testable hypotheses"! #LatinXChem #LXChemComp #Comp105
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.
For a more in-depth look into the project details, please check out the following link for an interactive presentation !
jdep-latinxchem-2021.blogspo…
Please feel free to ask any questions in the thread or in the comment section of the website
Jan D. Estrada Pabón retweeted
@_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!
Jan D. Estrada Pabón retweeted
Jan Estrada Pábon wanted to develop a procedure that would allow computers to develop hypotheses themselves. “Having this capability would allow us to have machine-guided explorations, instead of biasing our chemical exploration through human biases." hav.to/8cc
Jan D. Estrada Pabón retweeted
Academic writing is wild bc you’ll read four articles just to write one sentence.
Anyway, here’s a thread of resources I’ve been using to speed through this review I’m working on:
Jan D. Estrada Pabón retweeted
I'm pleased to announce our latest @JPhysChem paper, "The Role of Configurational Entropy in Miniprotein Stability" co-authored with @haverfordedu undergrads Jan Estrada Pabón '21 @_jdep_ & Greg Van Aken '19 @vanaken_skywalk "pubs.acs.org/doi/10.1021/acs…
