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add reinforce to readme
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albertbou92 committed May 17, 2024
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## Features

- **Multiple Generative Modes:** AceGen facilitates the generation of chemical libraries with different modes: de novo generation, scaffold decoration, and fragment linking.
- **RL Algorithms:** AceGen offers task optimization with various reinforcement learning algorithms such as Proximal Policy Optimization (PPO), Advantage Actor-Critic (A2C), Reinvent, and Augmented Hill-Climb (AHC).
- **RL Algorithms:** AceGen offers task optimization with various reinforcement learning algorithms such as Proximal Policy Optimization (PPO), Advantage Actor-Critic (A2C), Reinforce, Reinvent, and Augmented Hill-Climb (AHC).
- **Pre-trained Models:** The toolkit offers pre-trained models including Gated Recurrent Unit (GRU), Long Short-Term Memory (LSTM), and GPT-2.
- **Scoring Functions :** AceGen relies on MolScore, a comprehensive scoring function suite for generative chemistry, to evaluate the quality of the generated molecules.
- **Customization Support:** AceGen provides tutorials for integrating custom models and custom scoring functions, ensuring flexibility for advanced users.
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## Running training scripts

To run the training scripts for denovo generation, run the following commands:


python scripts/reinforce/reinforce.py --config-name config_denovo
python scripts/a2c/a2c.py --config-name config_denovo
python scripts/ppo/ppo.py --config-name config_denovo
python scripts/reinvent/reinvent.py --config-name config_denovo
python scripts/ahc/ahc.py --config-name config_denovo

To run the training scripts for scaffold decoration, run the following commands (requires installation of promptsmiles):

python scripts/reinforce/reinforce.py --config-name config_scaffold
python scripts/a2c/a2c.py --config-name config_scaffold
python scripts/ppo/ppo.py --config-name config_scaffold
python scripts/reinvent/reinvent.py --config-name config_scaffold
python scripts/ahc/ahc.py --config-name config_scaffold

To run the training scripts for fragment linking, run the following commands (requires installation of promptsmiles):

python scripts/reinforce/reinforce.py --config-name config_linking
python scripts/a2c/a2c.py --config-name config_linking
python scripts/ppo/ppo.py --config-name config_linking
python scripts/reinvent/reinvent.py --config-name config_linking
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