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ML & Molecular Simulation Scientist
Genesis Molecular AIAI-driven Drug company
San Mateo, United StatesSenior
Andreessen Horowitz
T. Rowe Price
Radical Ventures
NVentures
Rock Springs Capital
Fidelity
Data & AI
About the role
TL;DR
Develop and apply methods at the intersection of 3D molecular simulation and machine learning.
- •We are seeking a ML & Molecular Simulation Scientist to develop and apply methods at the intersection of 3D molecular simulation and machine learning, and see those methods through to real impact in drug discovery programs.
- •Key Responsibilities Build and apply ML models informed by 3D structural data, including geometric deep learning, equivariant neural networks, and diffusion-based generative models for molecular design and property prediction Integrate physics-based and ML + data-driven approaches, combining force field methods, quantum chemistry, and structure-based design with modern ML to improve accuracy and throughput Develop and apply simulation methods spanning molecular dynamics, enhanced sampling (metadynamics, replica exchange, umbrella sampling), and free energy calculations (FEP/TI) to support active drug discovery programs Requirements Practical experience with 3D machine learning
- •geometric deep learning, graph neural networks, equivariant architectures (e.g., SE(3)/E(3) networks), or diffusion models applied to molecular data PhD (preferred) in computer science, machine learning, chemical engineering, biophysics, physics, or a closely related field; postdoctoral or industry experience is a plus Deep, hands-on expertise in molecular simulation, including MD, enhanced sampling, and/or free energy methods using tools such as GROMACS, AMBER, OpenMM, or NAMD
Required skills
PythonPyTorchNumPyJAX
Domain expertise
biotech
Benefits & perks
Highly competitive compensation including base, bonus, and equity, Comprehensive health, dental, and vision insurance (fully covered for employees), Stock option eligibility, 401(k) plan, Open PTO policy, Paid company holidays, Daily meals and snacks in the office, Flexible work environment
Tech stack
PythonPyTorchJAXNumPy
