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1. 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 21 3

2. PEESEgroup/ChemREL PEESEgroup/ChemREL Public

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

   Python 6 2

3. 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

4. DRL-CMD DRL-CMD Public

   Uncertainty-aware Deep Reinforcement Learning Approach for Computational Molecular Design

   Python 2

5. 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

6. AI4CHEMIA/GRAPHINE AI4CHEMIA/GRAPHINE Public

   Enhancing Spatiotemporal Supply Chain Forecasting Using Virtual Node-Augmented Graph Diffusion for Improved Fuel Efficiency

   Python 2