Update README.md

Author: ilyes319

README.md

@@ -1,3 +1,49 @@
 # BOTNet
 
 Implementation of a set of interatomic potentials in the design space of equivariant message passing. (very badly said).
+
+
+## Installation
+
+To install the dependencies on cpu run following line,
+
+```bash
+sbatch ./scripts/setup_env.sh
+```
+For cuda depdencies, edit the second line of the file from "CUDA"=cpu to the prefered version of cuda (eg. cu102).
+
+## Experiments
+
+All the experiments of the paper can be reproduced from the command line using the parser script. We first give a detail example on how to train a BOTNet on 3BPA configurations at 300K :
+
+```bash
+# Run command
+python3 ./botnet-main/scripts/run_train.py \
+    --dataset="3bpa" \    #Select the dataset (choices 3bpa, acac, ethanol, iso17, md17)
+    --subset="train_300K" \   #Select the training file {subset}.xyz
+    --seed=2 \  
+    --model="scale_shift_non_linear" \ #Select the type of model to use
+    --device=cuda \
+    --max_num_epochs=3000 \
+    --patience=256 \  #Number of increasing loss before stopping training
+    --name="Botnet_3BPA" \ 
+    --energy_weight=27.0 \ #Weight of the energy in the loss (recommanded equal to the average number of atoms in the training set)
+    --forces_weight=729.0 \ #Weight of the forces in the loss (recommanded to the square of the number of atoms in the training set).
+    --hidden_irreps='80x0o + 80x0e + 80x1o + 80x1e + 80x2o + 80x2e + 80x3o + 80x3e' \ #The irreducible representations of hidden features in the network
+    --batch_size=5 \
+    --interaction_first="AgnosticNonlinearInteractionBlock" \ #The type of interaction to use at the first layer
+    --interaction="AgnosticResidualNonlinearInteractionBlock" \ #The type of interaction to use for all the subsequent layers
+    --ema \ # Enables the exponential moving average
+    --ema_decay=0.99 \ # Exponential moving average decay rate
+    --scaling='rms_forces_scaling' \ #Type of normalization to apply
+    --weight_decay=0.0 \ #Weight decay, recommanded to keep at 0
+    --restart_latest \
+```
+
+
+## Contacts
+
+Ilyes Batatia: [email protected] 
+
+Gregor Simm: 
+