Principal Investigator, Computational Molecular Science

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Location: New York, NY (Hybrid)

Compensation: $300,000 – $600,000 base + Sign-on and Year-end Bonuses

The Opportunity

Join a world-class, interdisciplinary research collective in New York City dedicated to transforming the landscape of drug discovery and biomolecular simulation. This role offers the unique chance to sit at the intersection of computer science, biology, and chemistry, utilizing massive computational power—including proprietary, custom-built supercomputing hardware—to solve the most complex problems in biophysics.

As a Principal Investigator, Computational Molecular Science, you will be a key driver in expanding our group’s capabilities in applying deep learning to molecular dynamics and medicinal chemistry. We are looking for individuals who prioritize intellectual curiosity and innovation over traditional domain silos.

Key Responsibilities
• Innovate & Implement: Design, develop, and deploy state-of-the-art deep learning models to enhance the accuracy of quantum chemistry and biomolecular simulations.
• Collaborate: Work closely with a diverse team of chemists, biologists, and computer scientists to integrate ML techniques into the drug discovery pipeline.
• Scaling Scientific Discovery: Use high-performance computing resources to train models capable of generating optimized molecules and predicting complex biological interactions.
• Research Leadership: Stay at the forefront of ML literature, translating cutting-edge academic breakthroughs into practical, scalable software tools.

Candidate Profile & Requirements

We value a track record of achievement and a versatile mindset. While domain-specific knowledge in biology or chemistry is a plus, it is not a prerequisite for candidates with exceptional ML credentials.

Core Technical Requirements:
• Exceptional Machine Learning Expertise: Demonstrated experience in developing and training sophisticated deep learning architectures.
• Advanced Programming: Expert-level proficiency in Python and standard ML frameworks (e.g., PyTorch, JAX, or TensorFlow).
• Academic & Professional Excellence: A distinguished record of innovation, which may include high-impact publications, successful industrial deployments, or significant contributions to open-source projects.

Relevant (but optional) Domain Experience: Experience in one or more of the following areas is highly valued but not strictly required:
• Molecular Dynamics & Structural Biology
• Medicinal Chemistry & Cheminformatics
• Quantum Chemistry
• Biophysics

Benefits & Environment

We pride ourselves on a stimulating, positive work culture that rewards intellectual rigor and collaborative problem-solving.
• Hybrid Work Model: Collaborative in-office days (Tuesday–Thursday) with the flexibility to work from home on Mondays and Fridays.
• Comprehensive Support: We provide generous benefits, including relocation assistance and immigration/visa sponsorship for qualified candidates.
• Elite Compensation: Competitive base salary ($300k–$600k) tailored to experience, complemented by a robust variable bonus structure.