Applied ML Researcher (Force Fields and Simulation)

Responsibilities

• ▹Train, fine-tune and distill machine learning force fields
• ▹Research and develop novel ML force field architectures for production simulation workloads
• ▹Integrate models into public and in-house high-performance simulators
• ▹Develop training and inference architectures for large-scale training, data generation and simulation
• ▹Distribute workloads via Ray across compute infrastructure
• ▹Build the system with modularity in mind, reusable across many chemistries
• ▹Build an active learning system closing the loop between simulation, data generation and training
• ▹Develop interfaces that make the system easy for domain scientists to use
• ▹Collaborate closely with computational chemists on DFT data generation and validation

Requirements

• ▹Motivated by building foundational tools and infrastructure that enable scientists
• ▹Demonstrated technical excellence in both research and implementation
• ▹Exceptional coding skills with modern software engineering practices
• ▹Deep production or research experience with distributed machine learning systems
• ▹PhD (or comparable professional experience) in a relevant quantitative field (Computer Science, Physics, Applied Mathematics, Computational Science, Machine Learning)
• ▹Genuine interest in AI applications within materials science and chemistry

Nice to have

• ▹Experience deploying, training and modifying machine learning force fields
• ▹Experience with management of atomistic data
• ▹Experience with Density Functional Theory (DFT)
• ▹Experience with molecular simulation methods (MCMC, MD)
• ▹Experience with graph neural network design
• ▹Experience with cloud infrastructure and Kubernetes
• ▹Track record of published research at top ML or computational physics venues (NeurIPS, ICML)

Soft skills

What we offer

• ▹Competitive salary
• ▹Equity in CuspAI
• ▹28 days holiday (DE, NL, UK) or 21 days (JP, SG, US), plus local public holidays
• ▹'Gold Standard' parental leave: 26 weeks (primary caregiver) and 12 weeks (secondary caregiver) at full pay
• ▹Professional development budget
• ▹Truly interdisciplinary, collaborative team environment

About the company

CuspAI is a frontier AI company on a mission to accelerate the materials breakthroughs needed to power human progress; its founding team, the most cited in the world, works at the intersection of AI, chemistry and engineering on challenges such as energy, clean water and carbon capture.