matthewtwarren / aescore Goto Github PK
View Code? Open in Web Editor NEWThis project forked from rmeli/aescore
Learning Protein-Ligand Affinity with Atomic Environment Vectors
License: BSD 3-Clause "New" or "Revised" License
This project forked from rmeli/aescore
Learning Protein-Ligand Affinity with Atomic Environment Vectors
License: BSD 3-Clause "New" or "Revised" License
Add functionality to fine tune a model pretrained on a separate dataset.
Add option to use only protein-ligand atom pairs/triplets when computing radial/angular terms of AEVs. Requires modification of TorchANI module or moving TorchANI classes and functions into AEScore.
When using a trained model to perform inference there is no option to use scaling for labels. If scaling has been used during training, this will result in inconsistencies between the predicted outputs and the actual label values.
Could be resolved by storing a scaler object during training which can then be loaded and applied during inference.
Using consensus scoring (-c argument), the predictions (training and validation) are uncorrelated and with true values for all models other than the first, despite the first model performing well. In contrast, the training and validation losses for all repeats are similar.
e.g. training results
correlation between predicted_0 and true = 0.95, rmse = 0.69
correlation between predicted_1 and true = 0.008, rmse = 2.58
A declarative, efficient, and flexible JavaScript library for building user interfaces.
๐ Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. ๐๐๐
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google โค๏ธ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.