Machine Learning and Molecular Simulation Scientist
Posted Updated
Description
You will develop and apply 3D molecular simulation and machine learning methods for active drug discovery programs. You will integrate physics-based and data-driven approaches, run simulations, improve molecular scoring capabilities, collaborate with discovery scientists, implement new research methods, and communicate scientific results.
Responsibilities
- Build and apply ML models using 3D structural data
- Integrate physics-based and data-driven approaches
- Develop molecular dynamics, enhanced-sampling, and free-energy simulation methods
- Improve generative AI, scoring functions, and force fields
- Apply computational methods across the drug discovery pipeline
- Implement and adapt methods from current literature
- Communicate scientific results to multidisciplinary teams
Requirements
- 3D machine learning
- Geometric deep learning
- Graph neural network
- Equivariant neural network
- Diffusion model
- Molecular simulation
- Molecular dynamics
- Enhanced sampling
- Free energy calculation
- GROMACS
- AMBER
- OpenMM
- NAMD
- Structure-based drug design
- Docking
- Binding-site analysis
- Protein-ligand interaction modeling
- MOE
- PyMOL
- Python
- PyTorch
- JAX
- NumPy
- MDAnalysis
- RDKit
- HPC
Benefits
- Bonus
- Equity
- Medical insurance
- Dental insurance
- Vision insurance
- Stock options
- 401(k) plan
- Open PTO
- Paid company holidays
- Daily office meals and snacks
- Flexible work environment