Computational Chemistry Lead – Molecular Identification

Computational Chemistry Lead – Molecular Identification

At Isospec, we’re building a new standard for molecular identification to unlock patient-centric drug development and diagnostics. You’ll own the computational workflows that turn candidate molecules into high-quality IR spectra—fast, reproducibly, and at scale—enabling direct comparison to experimental data and confident molecular ID.

Your Impact

Build and operate scalable pipelines for in-silico IR spectra generation and experimental validation. Within 6–12 months, success means having an automated and validated pipeline running at scale for in-silico IR spectra generation. Standardized workflows for predicting and comparing spectra should be consistently applied across projects, enabling fast turnaround times of 0.5 to 1 day for theoretical spectrum generation. These reproducible workflows will be fully integrated with both experimental and data science teams.

What You Will Do