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1. PEESEgroup/Pure-Component-Property-Estimation PEESEgroup/Pure-Component-Property-Estimation Public

   Jupyter Notebook 26 4

2. Supply-Chain-Optimization-and-Planning Supply-Chain-Optimization-and-Planning Public

   Optimal facility location (Set Cover problem); setup costs and changeover times (traveling salesman problem) ; production and transportation optimization; LP; MIP; GUROBI 7.5.2 Python API

   Python 20 3

3. PEESEgroup/ChemREL PEESEgroup/ChemREL Public

   Automate and transfer chemical data extraction using span categorization and relation extraction models.

   Python 6 1

4. m1k2zoo/2D-3DConformerGNN m1k2zoo/2D-3DConformerGNN Public

   This repository contains the implementation of a novel approach using graph neural networks for 3D conformer generation, leveraging pretraining on 2D molecular graphs.

   Python 1 1

5. DRL-CMD DRL-CMD Public

   Uncertainty-aware Deep Reinforcement Learning Approach for Computational Molecular Design

   Jupyter Notebook 1

6. Biophysics-Guided-Uncertainty-Aware-Deep-Learning-Uncovers-High-Affinity-Plastic-Binding-Peptides Biophysics-Guided-Uncertainty-Aware-Deep-Learning-Uncovers-High-Affinity-Plastic-Binding-Peptides Public

   1