NVIDIA
Explore Models Blueprints GPUs
Terms of Use

|

Privacy Policy

|

Manage My Privacy

|

Contact

Copyright © 2025 NVIDIA Corporation

nvidia

molmim

Run Anywhere

MolMIM performs controlled generation, finding molecules with the right properties.

bionemochemistrymolecule generationnimdrug discovery
Get API Key
API Reference
Accelerated by DGX Cloud
Deploying your application in production? Get started with a 90-day evaluation of NVIDIA AI Enterprise

Follow the steps below to download and run the NVIDIA NIM inference microservice for this model on your infrastructure of choice.

Step 1
Generate API Key

Step 2
Pull and Run the NIM

$ docker login nvcr.io
Username: $oauthtoken
Password: <PASTE_API_KEY_HERE>

Pull and run the NVIDIA NIM with the command below. This will download the optimized model for your infrastructure.

export NGC_API_KEY=<PASTE_API_KEY_HERE>
export LOCAL_NIM_CACHE=~/.cache/nim
mkdir -p "$LOCAL_NIM_CACHE"
docker run -it --rm \
    --runtime=nvidia \
    -e NVIDIA_VISIBLE_DEVICES=0 \
    -e NGC_API_KEY=$NGC_API_KEY \
    --shm-size=2G \
    --ulimit memlock=-1 \
    --ulimit stack=67108864 \
    -p 8000:8000 \
    nvcr.io/nim/nvidia/molmim:1.0.0

Step 3
Test the NIM

You can now make a local API call using this curl command:

accept_header='Accept: application/json'
content_type_header='Content-Type: application/json'

data='{
  "algorithm": "CMA-ES",
  "num_molecules": 10,
  "property_name": "QED",
  "minimize": false,
  "min_similarity": 0.3,
  "particles": 20,
  "iterations": 3,
  "smi": "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](NC(=O)N(CC)CC)CN2C)c34"
}'

response=$(curl --silent -i -w "
%{http_code}" --request POST \
  --url http://localhost:8000/generate \
  --header "$authorization_header" \
  --header "$accept_header" \
  --header "$content_type_header" \
  --data "$data"
)

echo "$response"

For more details on getting started with this NIM, visit the NVIDIA NIM Docs.