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Jan Jensen
1,004 followers
1,004 followers
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Comparison of genetic algorithm and Monte Carlo tree search for logP optimisation
What have I done? 1. Inspired by this and this study I have implemented graph-based crossover and mutation algorithms and hooked then up to a basic genetic algorithm (GA). "Graph-based" means I'm modifying the molecules by changing/adding atoms and bonds (u...
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Computational Chemistry Highlight: July issue
The July issue of  Computational Chemistry Highlights  is out. CCH is an  overlay journal  that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is ...
Computational Chemistry Highlight: July issue
Computational Chemistry Highlight: July issue
molecularmodelingbasics.blogspot.com
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Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes
Gregor N. Simm and Markus Reiher (2018) Highlighted by  Jan Jensen See if you recognise this scenario: you benchmark a cheap method against an accurate, but expensive, method for a set of molecules and get a mean error that you can use to correct the result...
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Making random molecules one atom at a time
I'm trying to make my own version of  ChemTS , which uses a recurrent neural network to generate molecules (SMILES string) and Monte Carlo tree search to optimise their properties. This post is about some very recent preliminary (i.e. possibly wrong ) resul...
Making random molecules one atom at a time
Making random molecules one atom at a time
proteinsandwavefunctions.blogspot.com
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Comparing a Monte Carlo tree search and a genetic algorithm for conformational search
I've been playing around with this Monte Carlo tree search (MCTS) code  (if you need a short intro to MCTS click here ). I want to learn how to use MCTS to optimise molecular properties so to get started I modified the code to minimise a very simple energy ...
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Planned papers for 2018 - six months in
In January I wrote about the papers I plan to publish in 2018 and made this list: Accepted 1. Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions Probable 2. Random Versus Systematic Errors in Reaction Entha...
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Why I just sent my paper to Journal of Chemical Physics
The last few years I have published my papers (i.e. the ones where I'm corresponding author) open access as much as possible, but I just sent my latest paper to JCP. Here's why. Why not OA? The paper isn't "impactful" enough for free OA options such as Chem...
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Computational Chemistry Highlight: June issue
The June issue of  Computational Chemistry Highlights  is out. CCH is an  overlay journal  that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is ...
Computational Chemistry Highlight: June issue
Computational Chemistry Highlight: June issue
molecularmodelingbasics.blogspot.com
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Gaussian Processes for dumb dummies
It's quite disheartening when you don't understand something titled "xxx for dummies" so that what I was after reading Katherine Bailey's blogpost " Gaussian Processes for Dummies ". Luckily the post included Python code and a link to some lecture notes  fo...
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Triplet-Tuning: A Novel Non-Empirical Construction Scheme of Exchange Functionals
Zhou Lin and Troy Van Voorhis (2018) Highlighted by Jan Jensen The absolute error of the optical band gap computed with the CC-PVDZ basis set The difference between the lowest triplet and singlet energy ( E T ) can be calculated both by UDFT and TDDFT but g...
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