Machine Learning Scientist, Computational Chemistry

Cambridge, MA
Mar – Apr 2021
New Equilibrium Biosciences discovers drugs that target intrinsically disordered proteins through its integrated computational-experimental platform, with the mission of creating transformative medicines for patients with cancers and neurodegenerative disorders. We are seeking a PhD-level scientist with a background in computational chemistry and machine learning to join our growing team starting in March-April 2021. You should have experience in molecular dynamics simulations and algorithm development, and you should be passionate about using and building novel, interdisciplinary technologies to facilitate drug discovery for currently undrugged targets.

Required Qualifications

  • Ph.D. in Computational Chemistry, Computational Biology, Machine Learning, or a related field
  • Experience with:
    • Molecular Dynamics simulations
    • Generating and selecting training data for AI models
    • Training and testing AI models
  • Positive attitude and passion for New Equilibrium’s goals
  • Out-of-box thinker committed to rigorous scientific work

Desired Qualifications

  • Postdoc/Industry experience related to Computational Chemistry/Biology, Drug Discovery, Machine Learning, or a related field
  • Experience in force field development or parameterization
  • Deep understanding of quantum chemistry
  • Experience developing machine-learned potentials
  • Experience in setting up and/or running molecular dynamics simulations of proteins
  • Interest in application-specific hardware and quantum computing
  • Excellent oral and written communication skills


  • Develop novel algorithms for our drug discovery platform
  • Work collaboratively with team of computational scientists
  • Prepare figures/slides/documents for external presentations
  • Help shape the culture of New Equilibrium Biosciences
If interested, please apply via our google form by March 15th, 2021. Reach out to careers@newequilibriumbio.com if you have any questions. We look forward to hearing from you!