From f7586453c42199297aa71e53e1872a8a4566b681 Mon Sep 17 00:00:00 2001 From: tigranfah Date: Thu, 1 Aug 2024 13:09:08 +0400 Subject: [PATCH] add links to evaluation repo --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 8810e77..48e8542 100644 --- a/README.md +++ b/README.md @@ -46,7 +46,7 @@ Instructions coming soon... ### Molecular Optimization 🎯 Running the Optimization Algorithm requires two steps: -**Step 1.** Define the Oracle, which is responsible to evaluate the oracle score for the given molecules. Below is presented the Oracle implementation scheme. +**Step 1.** Define the Oracle, which is responsible to evaluate the oracle scores for the given molecules. Below is presented the Oracle implementation scheme. ```python class ExampleOracle: @@ -97,7 +97,7 @@ rej_sample_config: ... fine tuning hyperparameters ... ``` -Calling the **optimize** function. +Call the **optimize** function. ```python from chemlactica.mol_opt.optimization import optimize @@ -119,7 +119,7 @@ optimize( ) ``` -Refer to [example_run.py](https://github.com/YerevaNN/ChemLactica/blob/main/chemlactica/mol_opt/example_run.py) for a full working example of an optimization run. For more complex examples refer to the [ChemlacticaTestSuit]() repository [mol_opt]() and [retmol]() directories. +Refer to [example_run.py](https://github.com/YerevaNN/ChemLactica/blob/main/chemlactica/mol_opt/example_run.py) for a full working example of an optimization run. For more complex examples refer to the [ChemlacticaTestSuit]() repository [mol_opt](https://github.com/YerevaNN/ChemLacticaTestSuite/tree/master/mol_opt) and [retmol](https://github.com/YerevaNN/ChemLacticaTestSuite/tree/master/retmol) directories. ## Tests The test for running the a small sized model with the same