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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 (using...
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) results...
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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It's quite disheartening when you don't understand something titled "xxx for dummies" so that's 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 for...
And it's called ... arXiv!arXiv accepts chemistry papers, even though there isn't a "chemistry" category (yet?).  If you don't believe me, here are some examples filed under chemical physics (phys.chem-ph):Synthesis and conformational analysis of new derivatives...
When we submitted our last paper for publication, we also posted the manuscript on the pre-print server arXiv.  This has several advantages:(1) It makes the work freely accessible to everyone while the paper is being reviewed(2) It makes the work freely...

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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:...
Gregor N. Simm and Markus Reiher (2018)Highlighted by Jan JensenSee 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 results...
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:...