For more context, design choices, scaling observations, and practical tips for applying NovoMolGen to new tasks see our blogpost:
chandar-lab.github.io/NovoMolGen/
I am recruiting several graduate students (both MSc and PhD level) for Fall 2026! The application deadline is December 01. Please apply through the Mila supervision request process here: mila.quebec/en/prospecti....
More details about the recruitment process here: chandar-lab.github.io/join/
Open-Source Foundation Models for De novo Molecule Generation
chandar-lab.github.io
Sarath Chandar
To reproduce our unconstrained results, the quickstart notebook samples 30k SMILES and computes the six metrics from our table (Validity, Unique@1k, IntDiv, FCD, SNN, Frag/Scaf) in one cell.
github.com/chandar-lab/...
Want to generate molecules immediately? Use the Transformers-native checkpoint. It loads with AutoModelForCausalLM and works with .generate() (no custom code required). Model card + example: huggingface.co/chandar-lab/...
We just made NovoMolGen easy to play with: Transformers-native checkpoints on the Hub and small notebooks that let you load, sample, and fine-tune in minutes. The few lines of code that load the model, plug in a reward, run a short RL finetune, and plot the curve.
To optimize for your own objective, start with this finetuning notebook. It defines a reward (via MoleculeEvaluator or your function), builds our AugmentedHC trainer, and runs a short loop so you can see “before vs after” quickly.
github.com/chandar-lab/...
Sarath Chandar
At Chandar Lab, we are happy to announce the third edition of our assistance program to provide feedback for members of communities underrepresented in AI who want to apply to high-profile graduate programs. Want feedback? Details: chandar-lab.github.io/grad_app/. Deadline: Nov 01!
