CuspAI

About the Company

While nature took billions of years to perfect molecules, we are harnessing AI to unlock trillion-dollar materials breakthroughs in months, not millennia.

Our founding team is the most cited in the world, comprised of world-class researchers in AI, chemistry and engineering. We're on the cusp of the on-demand materials era.

Join us.

Listed Jobs

Company Name

CuspAI

Job Title

Applied ML Researcher (Molecular Simulation)

Job Description

Job Title: Applied ML Researcher (Molecular Simulation) Role Summary: Develop and implement high‑performance, GPU/TPU‑accelerated simulation methods that bridge molecular‑scale physics with continuum‑level phenomena, enabling faster and more accurate materials discovery. Expectations: Deliver production‑ready, scientifically rigorous code; collaborate closely with domain scientists; translate research advances into scalable solutions; maintain excellence in both algorithmic research and software engineering. Key Responsibilities: - Design and implement simulation software in JAX (or similar) for molecular dynamics, Monte Carlo, and continuum PDE models. - Build surrogate models and ML‑driven acceleration techniques to enhance simulation speed and fidelity. - Develop multiscale workflows that couple atomistic simulations with higher‑scale PDE solvers. - Create robust, reusable foundation blocks for rapid scientific iteration. - Conduct research on novel ML models for coarse‑graining and enhanced sampling techniques. - Translate methodological research into production‑quality code and documentation. - Engage with cross‑functional teams to align simulation development with project goals. Required Skills: - Strong programming in Python with deep experience in GPU/TPU frameworks (JAX, PyTorch). - Proven ability to write high‑performance, well‑tested scientific code. - Knowledge of machine learning concepts and their application to scientific problems. - Familiarity with molecular simulation techniques, statistical mechanics, and multiscale modeling. - Excellent problem‑solving skills and attention to detail. - Ability to optimize at the compiler/CUDA level and manage low‑level performance tuning. Required Education & Certifications: - Ph.D. (or equivalent experience) in physics, applied mathematics, computational science, machine learning, or a related quantitative field with strong computational mathematics foundations.

Cambridge, United kingdom

Hybrid

30-12-2025