A general molecular representation learning framework entitled MoleOOD which can incorporate any existing molecular representation learning method as backbone to improve their generalization ability against distribution shifts. Specifically, MoleOOD devises a new learning scheme with its equivalent practical insta...
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Computational methods represent the lifeblood of modern molecular biology. Benchmarking is important for all methods, but with a focus here on computational methods, benchmarking is critical to dissect important steps of analysis pipelines, formally asse
However, for our purposes a rather simple version is quite sufficient, based on basic concepts from Newtonian dynamics, familiar from school. Inspired by our Langevin example, we will consider the dynamics of a particle in a potential function . We will see later why we want for our target ...
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She spent a few years after grad school programming robots to do chemistry and is now managing web and mobile applications for clinical research trials. She likes to work at the interface of science and software and write for scientists and engineers. You can follow her on Twitter @au- to...
(Gu and Li1996),αis independently estimated and no provisions for heterotachy are made. We present an approach that can model GTR+Γwith heterotachy and utilises the standard Markov likelihood for distance models to learnαand the GTR rates from the data. We then introduce a Bayesian ...
GX acknowledges financial support from ORSAS (Overseas Research Students Awards Scheme) and the Centre for Process Systems Engineering. LB thanks the School of Physical Sciences and Engineering and the Systems Biomedicine Graduate program for financial support. Author information Authors and Affiliations ...