From 055b9c400da2d09a063bccbdbb0f4f20555b24ee Mon Sep 17 00:00:00 2001
From: Aditya Khedekar <65857172+aditya0by0@users.noreply.github.com>
Date: Fri, 22 May 2026 13:06:05 +0200
Subject: [PATCH] Enhance Augmented Graphs section in README

Updated the section on Augmented Graphs in the README to include a link to the related thesis and improved formatting.
---
 README.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/README.md b/README.md
index c72aa77..312f3df 100644
--- a/README.md
+++ b/README.md
@@ -76,8 +76,8 @@ The list can be found in the `configs/data/chebi50_graph_properties.yml` file.
 python -m chebai fit --trainer=configs/training/default_trainer.yml --trainer.logger=configs/training/csv_logger.yml --model=../python-chebai-graph/configs/model/gnn_res_gated.yml --model.train_metrics=configs/metrics/micro-macro-f1.yml --model.test_metrics=configs/metrics/micro-macro-f1.yml --model.val_metrics=configs/metrics/micro-macro-f1.yml --data=../python-chebai-graph/configs/data/chebi50_graph_properties.yml --data.init_args.batch_size=128 --trainer.accumulate_grad_batches=4 --data.init_args.num_workers=10 --model.pass_loss_kwargs=false --data.init_args.chebi_version=241 --trainer.min_epochs=200 --trainer.max_epochs=200 --model.criterion=configs/loss/bce_weighted.yml
 ```
 
-## Augmented Graphs
-
+## Augmented Graphs 
+_See thesis related to this work [here](https://www.uni-osnabrueck.de/fileadmin/informatik/Arbeitsgruppen/Hybride_KI/mt_aditya_khedekar.pdf)_.
 
 Graph Neural Networks (GNNs) often fail to explicitly leverage the chemically meaningful substructures present within molecules (i.e. **functional groups (FGs)**).  To make this implicit information explicitly accessible to GNNs, we augment molecular graphs with **artificial nodes** that represent these substructures. The resulting graph are referred to as **augmented graphs**.
 > Note: Rings are also treated as functional groups in our work.