Quantum Cheminformatics Scientist

Summary

Join PsiQuantum's Quantum Solutions team as a Quantum Cheminformatics Scientist and revolutionize chemistry and materials science using quantum computing and machine learning. You will develop workflows combining quantum computing and ML-driven cheminformatics for molecular modeling and property prediction. Collaborate with quantum algorithm experts and act as a technical lead in projects integrating quantum and ML insights. Stay updated on advancements in AI, computational chemistry, and quantum computing, and communicate research findings. This role offers the chance to shape the future of quantum-driven cheminformatics in a highly innovative environment. The position requires a PhD and experience in machine learning and cheminformatics. A competitive salary and benefits package is offered.

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, and 0 to 6 years of post-PhD (postdoctoral or industrial) experience
• 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

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

Preferred Qualifications

• 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
• Hands-on experience with GPU-accelerated ML workflows or high-performance computing for cheminformatics applications
• Exposure to generative AI (e.g., large language models) and its applications in chemistry or materials science
• Experience applying quantum computing or hybrid quantum-classical approaches to cheminformatics problems

Benefits

• Equity
• Benefits