Can machine learning regression extrapolate?
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I recently developed a ML model to predict pIC50 values for molecules and
used it together with a genetic algorithm code to search for molecules with
lar...
Chemical shielding tensors
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How do you visualise a tensor field? A 3x3 tensor as a function of the 3
spatial coordinates makes a 12-dimensonal object. How do we visualise a
12-dimen...
Data/cheminf/compchem openings at Sosei Heptares
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A year and a half into my new life in pharma, and I'm really enjoying it.
And now we're looking for new members of the team at Sosei Heptares in
Cambridg...
dJ-DP4 and iJ-DP4: including coupling constants
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I have written quite a number of posts on using quantum mechanics
computations to predict NMR spectra that can aid in identifying chemical
structure. Perha...
The SmartIR Gallery
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Fig. 1: Thermal images in the GalleryGallery is a tool within the SmartIR
app for users to manage their own thermal images, temperature graphs, and
other ...
Learning Computational Chemistry from Prof. Zipse
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Professor Hendrik Zipse, Ludwig Maximilians Universität-München, has posted
a nice set of computational chemistry teaching resources on his research
group’...
New Input Generator Framework in Avogadro 2
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Avogadro 1.x had quite a large number of input generators that came from
very humble beginnings. They were designed to be easy to write, and to give
a s...