Who we are:
We are a Québec-based startup helping pharmaceutical R&D teams understand reactions, de-risk scale-ups and establish robust manufacturing through Quality by Design. Our technology, the DigitalFlask, enables chemical reaction modelling at the molecular level and automatically discovers reaction mechanisms and reaction pathways. View our website for more details: hexalence.com
Mission:
To develop machine learning models that will leverage chemical reaction data at the molecular level to improve and accelerate chemical reaction modelling. In particular, you will use large volumes of quantum chemical data at the molecular level, as generated by the DigitalFlask, to build models that can estimate the likelihood of given possible reaction steps.
Your models will be integrated into the platform as parts of the modelling workflow in order to reduce unnecessary modelling early. You will also explore other novel and exciting uses of our chemical reaction data as we progress in development.
Outcomes:
- Designing and integrating a robust and reusable machine learning scaffold in our codebase, integrating with the existing data structures
- Developing machine learning models that reliably predict reaction-related properties with known error margins
- Training, optimizing and monitoring those machine learning models in our computational infrastructure
- Researching and prototyping new AI applications of our unique chemical reaction data
Requirements:
- MSc or PhD in a relevant domain (computer science, chemistry, physics or adjacent scientific field)
- Demonstrable experience in machine learning (featurization, model architecture design, model training, hyperparameter optimization, rigorous accuracy evaluation)
- Over 3 years of experience working with Linux (comfortable with working over SSH, moving and managing data with the command line, monitoring long-running processes without a GUI)
- General understanding of the structure of molecules and chemical reactions (molecules in 3D, chemical bonds, atomic orbitals)
- Over 3 years of experience in Python programming
- Ideally, Canadian citizen or permanent resident
Compensation:
80,000$ per year + variable bonus based on performance and company profits