Computational Chemist / Materials Scientist

Radical AI, Inc. is an artificial intelligence company that is accelerating scientific research & development. We are at the forefront of innovation in the field of materials R&D, a critical driver for advancing our most cutting-edge industries and shaping the future. Breaking away from the traditionally slow and costly R&D process, Radical AI leverages artificial intelligence and machine learning to pioneer generative materials science. This innovative field blends AI, engineering, and materials science, revolutionizing how materials are created and discovered. Radical AI's approach speeds up R&D and addresses global challenges, setting new benchmarks in technology and sustainability.

The opportunity

As a Computational Scientist, you will be engaging in critical simulations and modeling for materials discovery, development, and characterization. Your expertise with ab-initio calculations, DFT, and beyond will be crucial to our AI-driven discovery process. You will work with leading materials AI scientists who depend on you to assist in data aggregation, data generation, material simulation and foundation model building. You will mentor a talented team, drawing on a robust background in computational chemistry, software development, and machine learning. You will be responsible for running AI-enabled computational workflows for materials discovery, serving as a critical resource to the machine learning and AI research teams.

Mission

• Perform ab-initio simulations using commercial software like VASP, FHI-aim and/or open-source software like Quantum Espresso, Orca, NWChem, etc. on small molecules.
• Run high-throughput DFT simulations using the Materials Project stack (atomate2, jobflow, fireworks, custodian) to build a materials database.
• Develop + utilize advanced computational models using DFT and excited state calculations using beyond-DFT approaches.
• Collaborate with our AI and engineering teams to build property-constrained generative models that aid materials design.
• Navigate and extract insights from the latest deep learning + computational literature, applying them to develop innovative models in materials science.
• Mentor and guide junior team members and interns, promoting an environment of continuous learning and innovation.

About you

• PhD degree in Chemistry, Materials Science, Computational Chemistry, Chemical Engineering, or another related subject.
• Strong research experience (e.g., evidenced by publication record), including experience in computational modeling, utilizing ab-initio methods, and coarse-graining potentials for multiscale simulations of atomistic systems.
• Experience running high-throughput DFT.
• Experience with interatomic potentials.
• Chemistry software development experience (preferably public on e.g. GitHub, please share links to high impact pull request).
• Experience coding in C/C++, Python, or other similar languages.

Pluses

• Running high-throughput DFT workflows at the order of 5,000+ concurrent jobs.
• Prior experience in transitioning AI + computational research into production environments.
• Active involvement in the computation research community, with contributions beyond publications, such as organizing workshops or giving talks at conferences.

Compensation

$125K – $180K + Equity + Benefits; base pay offered may vary depending on job-related knowledge, skills, and experience.

What we offer

A competitive compensation package also includes the best in benefits:

• Medical, dental, and vision insurance for you and your family
• Mental health and wellness support
• Unlimited PTO and 14+ company holidays per year
• 401K 
• Work closely with a team on the cutting edge of AI research.
• A mission: an opportunity to fundamentally change the way humanity makes progress through materials science discovery.

Radical AI is committed to equal employment opportunity regardless of race, color, ancestry, national origin, religion, sex, age, sexual orientation, gender identity and expression, marital status, disability, or veteran status.