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Weilin.Yuan's Projects

automdoptimizer icon automdoptimizer

AutoMDOptimizer is an automated tool for Molecular Dynamics simulations. Using a data-driven model, it predicts computational time and quality based on input parameters. The goal is to find efficient settings for new molecules, saving time and improving simulation quality.

jax-md icon jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

knn-applicability-domain icon knn-applicability-domain

Python implementation of the paper "Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions".

my-rdkit-collection icon my-rdkit-collection

A curated collection of convenient and interesting use cases, tips, and tricks for working with the RDKit cheminformatics library.

polymer2vec icon polymer2vec

Embedding representation of polymer derived from PI1M dataset

polyselfies icon polyselfies

Specialized selfies version for encoding and decoding polymer smiles.

polysolsimulator icon polysolsimulator

Radonpy-based Tool for All-Atom Molecular Dynamics Simulations of Polymer-Solvent Systems

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