Discover and read the best of Twitter Threads about #MDSI2019

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Last session of the @MolSSI_NSF workshop #MDSI2019 chaired by @davidlmobley on "Reproducibility calculations of properties".
@MolSSI_NSF @davidlmobley DM shares the outcome of the last @samplchallenges (doi.org/10.1101/795005), which is not the one expected (reproducible crisis?!)! How do we get to the same answers across codes? Go towards method submission no predictions & that we have to test whether equivalent methods agree
@MolSSI_NSF @davidlmobley @samplchallenges Next @Michael_Shirts about "Interoperability in property prediction": lesson from SAMPL5 challenge file conversion (doi.org/10.1007/s10822…), e.g. dielectric constant differences explain 2/3 of electrostatic differences; We need @livecomsj article on property calculations!
Read 8 tweets
#MDSI2019 Day2 Session 2: "Standardization of file format I/O" by @jppiquem.

Straight into problems -- input files are a tougher cookie to crack than output 🍪
Actually, Day 2 Session 3 #hasphdcantcount
#Input: Many problems -- many possible solutions! How to find the right one? #goldilocks

#Output: probably easier to handle and we can learn from other fields, like climate research.
Read 21 tweets

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