remote
ML Researcher - Molecular Dynamics - StaffRight Associates, LLC
Software Engineer
Lead cutting‑edge ML research to accelerate drug discovery through advanced molecular dynamics simulations, leveraging Python, deep learning frameworks, and GPU‑accelerated HPC environments.
About the role
Key Responsibilities
- Design, implement, and validate machine learning models that predict molecular behavior and drug–target interactions.
- Develop and optimize GPU‑accelerated molecular dynamics simulations using CUDA and high‑performance computing clusters.
- Collaborate with computational chemists and data scientists to integrate simulation outputs into end‑to‑end drug discovery pipelines.
- Publish findings in peer‑reviewed journals and present at scientific conferences.
- Mentor junior researchers and contribute to open‑source scientific software.
Requirements
- Ph.D. or M.S. in Computational Chemistry, Biophysics, Computer Science, or related field.
- Proven experience with Python, deep learning libraries (PyTorch/TensorFlow), and molecular dynamics packages (GROMACS, AMBER, NAMD).
- Strong background in GPU programming (CUDA) and HPC cluster management.
- Excellent analytical, problem‑solving, and communication skills.
- Track record of publishing high‑impact research in computational drug discovery.
Skills
pythonmachine learningdeep learning