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: https://t.co/yNK7gat3Wa
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: https://t.co/uBRoC5PXp1. We encourage students from groups historically underrepresented in STEM to apply!
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 https://t.co/imlRNHkSpc
@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)
@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 !
https://t.co/eGjiq8yR1h
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.
@_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!