Computational Chemist for AI-Driven Discovery

Atlantic; Greater London; On-site; GBP 70,000 - 110,000; Full time

Job summary

Atlantic is building a discovery engine for chemistry in London, seeking a Computational Chemist to shape the scientific foundations of its end-to-end reaction simulation platform. You will integrate state-of-the-art computational chemistry with machine learning and design scalable workflows.

You will own developing, validating and optimizing the computational chemistry components, focusing on reaction mechanisms, kinetics, MD, and complex environments.

Qualifications

• A PhD in Computational Chemistry, Machine Learning, or a related field.
• Intellectual curiosity: enjoy exploring new ideas and unfamiliar domains.
• Entrepreneurial mindset to thrive in an early-stage environment.
• Independent thinking and scientific judgement to own complex challenges.
• Collaborative approach to build strong cross-team relationships.
• Instinct for building great working environments and tools.

Responsibilities

• Foundation models for chemical reactivity: curate data and develop workflows.
• Develop protocols for solvation/entropy estimates in reaction steps.
• Design, validate and benchmark generative model architectures.
• Contribute to end-to-end chemical reaction simulation platform development and validation.
• Shape world models and agent stack, defining action space and exploration.

Skills

Intellectual curiosity

Entrepreneurial mindset

Independent thinking

Collaborative approach

Working environment mindset

Education

PhD in Computational Chemistry/Machine Learning/related

Job description

Atlantic is building a discovery engine for chemistry in London, seeking a Computational Chemist to shape the scientific foundations of its end-to-end reaction simulation platform. You will integrate state-of-the-art computational chemistry with machine learning and design scalable workflows.

You will own developing, validating and optimizing the computational chemistry components, focusing on reaction mechanisms, kinetics, MD, and complex environments.