Genesis pairs frontier AI with world-class drug hunters to discover small molecule medicines. Built on Pearl and GEMS. Partnered with Gilead and Incyte. Backed by a16z.
About the role
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.
What they're looking for
- 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
- Familiarity with structure-based drug design workflows: docking, binding site analysis, protein-ligand interaction modeling using tools such as MOE, or PyMOL
- Proficiency in Python and scientific computing libraries (PyTorch, JAX, NumPy, MDAnalysis, RDKit), comfort with HPC environments and scripting for large-scale simulation workflows
- A track record of applying computational methods to real scientific problems, demonstrated through publications, open-source contributions, or industry impact
More about this role
At Genesis Molecular AI, we're a tight-knit team of deep learning researchers, computational scientists, and drug discovery pioneers united by a single mission: to develop the next generation of AI-driven therapies for patients with severe diseases.
We don't just apply machine learning to biology – we conduct fundamental research at the intersection of machine learning, physics, and computational chemistry, pushing the boundaries of each field.
At Genesis, simulation and machine learning aren't separate disciplines: they're deeply integrated, and the scientists who do this work sit at the center of everything we build. You will work side by side with world-class researchers across ML, chemistry, and biology, with access to large-scale compute infrastructure and simulation pipelines, contributing to a platform where physics-based methods and AI advance together.
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.
This is a role for someone who thrives at the intersection of computational science and machine...
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