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Principal Investigator, Computational Molecular Science

Jobs via Dice
Boston, MA Full Time
POSTED ON 5/7/2026
AVAILABLE BEFORE 6/6/2026
Dice is the leading career destination for tech experts at every stage of their careers. Our client, StaffRight Associates, LLC, is seeking the following. Apply via Dice today!

This role is based in New York, NY, offering a hybrid work model (3 in-office & 2 remote) and an elite compensation package ranging from $300,000 to $800,000, supplemented by sign-on bonuses, relocation assistance, and full visa sponsorship for qualified candidates.

The Opportunity

The client values an exceptional academic pedigree—typically a PhD or equivalent advanced degree—complemented by a history of pushing the boundaries of ML through published research or transformative technical projects.

StaffRight Associates is facilitating the search for a visionary Machine Learning Engineer to join an elite, interdisciplinary research collective. This role is a premier opportunity to apply sophisticated computational methods to the frontiers of drug discovery and biomolecular simulation. Whether you are an emerging specialist or a seasoned veteran in the field, you will play a pivotal role in translating complex biophysical data into life-saving medical breakthroughs.

What You’ll Do

  • Architect and deploy high-impact deep learning models—including CNNs, RNNs, and Graph Neural Networks—to decode complex biological systems.
  • Synthesize cutting-edge research in deep reinforcement learning and transfer learning to optimize molecular design and protein research.
  • Drive the development of neural network architectures that enhance or replace traditional quantum chemistry and biophysics simulations.
  • Collaborate with a high-caliber team of chemists and biologists to apply Boltzmann machines and deep belief nets to real-world medicinal chemistry challenges.
  • Engineer scalable, production-grade tools in Python to process vast datasets within a specialized supercomputing environment.

What You Bring

  • Deep Learning Mastery: Extensive technical command over a broad spectrum of architectures, including but not limited to convolutional and recurrent networks, generative models, and graph-based learning.
  • Scientific Domain Fluency: Proven experience applying machine learning to fields such as cheminformatics, structural biology, or quantum mechanics.
  • Elite Programming Skills: Advanced Python proficiency is mandatory; additional experience in low-level or high-performance coding is highly desirable.
  • Diverse Industry Background: We welcome innovators from pharmaceutical giants, high-growth ML startups, prestigious academic labs, or top-tier tech firms.
  • Inclusive Experience Levels: We are seeking exceptional talent across the professional spectrum, from rising stars to established experts, provided there is a verifiable history of deep learning innovation.
  • Intellectual Agility: A restless curiosity and the versatility to pivot between interdisciplinary projects in a fast-paced research setting.

Joining StaffRight Associates

At StaffRight Associates, we are committed to connecting elite engineers with the most challenging and rewarding roles in the scientific community. This position offers a market-leading compensation package, with a base salary between $300,000 and $800,000, alongside significant performance incentives and comprehensive benefits.

When you partner with StaffRight Associates in your search for your next role, you’re doing more than pursuing a job, you’re aligning yourself with a team of experts committed to placing top-tier talent in truly impactful positions. We take pride in fostering professional growth and connecting forward-thinking individuals with organizations that value innovation and excellence. We look forward to showcasing your expertise in a way that resonates with our clients and opens the door to meaningful opportunities.

Salary : $300,000 - $800,000

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