Senior Computational Chemist: Electrochemical Route Designer

Adiabatic Materials; Somerville (MA); On-site; USD 130,000 - 185,000; Full time

Benefits offered by this job

Equity

Job summary

Adiabatic Materials in Somerville, MA seeks a Senior Computational Chemist to lead data-driven route planning and optimization for electrochemical synthesis. You will adapt open-source tools like ASKCOS, run Bayesian optimization, and work closely with chemists to design experiments on-site.

Strong ML and Python skills, plus RDKit, are essential. You will guide AI-assisted route planning and cost predictions, collaborating with leadership to shape product strategy and partnerships.

Qualifications

• PhD in cheminformatics, computational chemistry, chemical engineering, CS or closely related field with focus on cheminformatics or ML for chemistry (or Master + 2 years).
• Strong programming in Python and proven code reuse (tool/package/public repo).
• Hands‑on cheminformatics and ML for chemistry: RDKit or similar toolkits, molecular/reaction representations, and databases.
• Undergraduate understanding of organic chemistry to judge plausibility of routes and reaction templates.
• Hands‑on experience in synthesis planning/retrosynthesis, reaction outcome/prediction, data curation, Bayesian optimization/DOE, or automated/high-throughput experimentation.

Responsibilities

• Synthesis Planning: assess open-source tools (ASKCOS, RetroAgent), pick best fit, and adapt code/data for new routes.
• Target and Route Screening: evaluate targets for shorter routes, estimate costs along proposed routes, and rank opportunities for experimental validation.
• Reaction Data and Experiment Design: capture reaction/process data and apply DOE or Bayesian optimization to live campaigns.
• Working with the Lab: work on-site with chemists, design experiments, and feed results back into models.
• New Materials: learn structure/property prediction for new materials and rank novel structures for synthesis.
• AI Tools and Code: lead in-house AI tools for route planning, optimization and cost prediction; write clean, well-documented code.

Skills

Python

AI coding tools

Cheminformatics

Machine learning

RDKit

Synthesis planning

Data analysis

Education

PhD in cheminformatics or computational chemistry

Master's + 2 years relevant experience

Tools

ASKCOS

RetroAgent

RDKit

CAS SciFinder

Job description

Adiabatic Materials in Somerville, MA seeks a Senior Computational Chemist to lead data-driven route planning and optimization for electrochemical synthesis. You will adapt open-source tools like ASKCOS, run Bayesian optimization, and work closely with chemists to design experiments on-site.

Strong ML and Python skills, plus RDKit, are essential. You will guide AI-assisted route planning and cost predictions, collaborating with leadership to shape product strategy and partnerships.