diff --git a/README.md b/README.md index 0a661d3..67e325f 100644 --- a/README.md +++ b/README.md @@ -42,8 +42,8 @@ ACEGEN provides tutorials for integrating custom models and custom scoring funct --- -## Table of Contents -1. [**Installation**](#1-installation) +## Table of Contentsx +1. [**Installation**](#1-Installation) - [1.1. Conda environment and required dependencies](#11-conda-environment-and-required-dependencies) - [1.2. Optional dependencies](#12-optional-dependencies) - [1.3. Install ACEGEN](#13-install-acegen) @@ -63,7 +63,7 @@ ACEGEN provides tutorials for integrating custom models and custom scoring funct --- -## 1. Installation 📥 +## 1. Installation ### 1.1. Conda environment and required dependencies @@ -102,7 +102,7 @@ To install ACEGEN, run (use `pip install -e ./` for develop mode) --- -## 2. Generating libraries of molecules 💊 +## 2. Generating libraries of molecules ACEGEN has multiple RL algorithms available, each in a different directory within the `acegen-open/scripts` directory. Each RL algorithm has three different generative modes of execution: de novo, scaffold decoration, and fragment linking. @@ -225,7 +225,7 @@ Users can also combine their own custom models with ACEGEN. A detailed guide on --- -## 4. Results on the [MolOpt](https://arxiv.org/pdf/2206.12411.pdf) benchmark 📊 +## 4. Results on the [MolOpt](https://arxiv.org/pdf/2206.12411.pdf) benchmark Algorithm comparison for the Area Under the Curve (AUC) of the top 100 molecules on MolOpt benchmark scoring functions. Each algorithm ran 5 times with different seeds, and results were averaged. The default values for each algorithm are those in our de novo configuration files. @@ -282,7 +282,7 @@ Additionally, for Reinvent we also tested the configuration proposed in the MolO --- -## 7. Citation 📚 +## 7. Citation If you use ACEGEN in your work, please refer to this BibTeX entry to cite it: