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Quantum Cheminformatics Scientist

PsiQuantum

$140,000 - $190,000
Apr 17, 2025
Palo Alto, CA, US • Remote, US
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PsiQuantum is looking to revolutionize chemistry and materials science through quantum computing and advanced machine learning.

Requirements

  • Ph.D. in cheminformatics, computational chemistry or physics, chemical or materials engineering, or closely related fields, with a strong focus on ML methodologies for molecular modeling or materials discovery.
  • Hands-on experience developing and applying machine learning models to solve real-world problems in cheminformatics, drug design, or materials science.
  • Expertise in Python programming and familiarity with scientific libraries and ML frameworks (e.g., TensorFlow, PyTorch, scikit-learn).
  • Demonstrated ability to develop computational workflows integrating ML and molecular modeling tools.
  • Published peer-reviewed articles in the field of molecular modeling, applied machine learning, or cheminformatics.
  • Experience with molecular modeling techniques, including quantum chemistry methods (e.g., DFT, coupled cluster theory, or wavefunction-based methods), molecular dynamics, or machine learning potentials.
  • Familiarity with techniques for property prediction, structure-to-function modeling, or molecular fingerprint generation.

Responsibilities

  • Conduct innovative research and develop workflows that combine quantum computing and ML-driven cheminformatics for molecular modeling and property prediction.
  • Develop and apply machine learning models to accelerate molecular and materials discovery in areas such as drug design, catalysis, and energy materials.
  • Collaborate with quantum algorithm experts to identify areas where quantum computing can have the greatest impact in cheminformatics and materials discovery.
  • Act as a technical lead in collaborative projects, working with internal and external teams to integrate quantum and ML-driven insights into cheminformatics workflows.
  • Serve as a subject matter expert in ML-driven cheminformatics, staying updated on recent advancements in AI, computational chemistry, and quantum computing.
  • Document and communicate research findings through internal reports, peer-reviewed publications, and conference presentations.

Other

  • 0 to 6 years of post-PhD (postdoctoral or industrial) experience.
  • Equal employment opportunity for all applicants and employees.
  • Base pay range is $140,000—$190,000 USD.