ML Research Engineer: Molecular Simulations & Force Fields

CuspAI; Greater London; Hybrid; GBP 100,000 - 140,000; Full time

Benefits offered by this job

Competitive salary

Equity in CuspAI

Holiday allowance 28 days (UK)

Job summary

CuspAI in the United Kingdom is seeking an ML Research Engineer (Machine Learning Force Fields) to advance molecular simulation capabilities. You will design and implement next‑gen ML force fields and build scalable infrastructure to support large‑scale discovery of novel materials.

You will work across AI, chemistry, and engineering, integrating models into high‑performance simulators, and collaborating with computational chemists on DFT data. A PhD or equivalent experience is required.

Qualifications

• PhD (or comparable) in a quantitative field with strong computational methods
• Demonstrated excellence in both research and practical system development
• Exceptional coding skills and modern software engineering practices
• Deep production or research experience with distributed ML systems
• Interest in applying AI to materials science and chemistry

Responsibilities

• Train, fine-tune, and distill ML force fields for production workloads; develop architectures for large-scale training and inference
• Integrate ML models into high-performance simulators and infrastructure
• Scale data generation and training using distributed compute (e.g., Ray)
• Design modular systems reusable across chemistry domains
• Collaborate with computational chemists on DFT data generation and validation

Skills

Machine Learning

Distributed Systems

Python

Software Engineering

Research & Development

Education

PhD or equivalent

Tools

Ray

Kubernetes

GPU Computing

Job description

CuspAI in the United Kingdom is seeking an ML Research Engineer (Machine Learning Force Fields) to advance molecular simulation capabilities. You will design and implement next‑gen ML force fields and build scalable infrastructure to support large‑scale discovery of novel materials.

You will work across AI, chemistry, and engineering, integrating models into high‑performance simulators, and collaborating with computational chemists on DFT data. A PhD or equivalent experience is required.