- Company Name
- Isomorphic Labs
- Job Title
- Research Scientist (Quantum Chemistry and Machine Learning), London
- Job Description
-
**Job Title**
Research Scientist – Quantum Chemistry & Machine Learning
**Role Summary**
Lead the design and development of physics‑based and machine‑learning models for drug discovery. Combine expertise in theoretical chemistry, quantum mechanics, and ML to simulate biochemistry, generate synthetic data, and build scalable computational pipelines that advance predictive accuracy of drug‑fitness models.
**Expectations**
- Deliver high‑quality, reproducible computational chemistry simulations that predict experimental observables.
- Scale simulation workloads on cloud infrastructure to support large‑scale data generation for ML training.
- Publish findings, author technical reports, and present to multidisciplinary teams.
- Mentor junior researchers and shape the research roadmap.
- Collaborate across computational chemistry, biology, and ML groups to meet ambitious product goals.
**Key Responsibilities**
- Run quantum‑chemical calculations (DFT, ab‑initio) and molecular dynamics to calculate properties such as binding energies, spectra, and reactivity profiles.
- Develop and maintain high‑throughput simulation workflows using scheduling engines and cloud resources.
- Curate and synthesize large, high‑quality datasets for supervised, unsupervised, and generative ML models.
- Prototype and benchmark ML architectures (e.g., graph neural nets, transformer‑based generative models) that integrate quantum‑chemical insights.
- Produce technical documentation, code repositories, and presentations for internal and external stakeholders.
- Provide technical guidance to ML research scientists and advise on project prioritization.
- Foster a collaborative, inclusive research environment and contribute to hiring or team building when needed.
**Required Skills**
- Advanced proficiency in quantum‑chemical software (e.g., Gaussian, ORCA, Psi4) and MD packages (GROMACS, AMBER).
- Strong coding skills in Python; experience with NumPy, SciPy, Pandas, and ML frameworks (JAX, PyTorch, or TensorFlow).
- Deep knowledge of linear algebra, calculus, statistical mechanics, and numerical methods.
- Proven ability to run large‑scale simulations on cloud platforms (AWS, GCP, Azure).
- Excellent scientific communication, technical writing, and presentation abilities.
- Ability to mentor and collaborate across interdisciplinary teams.
**Required Education & Certifications**
- PhD in Chemistry, Physics, or a closely related technical field, or equivalent practical research experience.
- Demonstrated publication record in computational or theoretical chemistry, preferably in high‑impact journals.
- Proven experience with machine‑learning research in a scientific context (code contributions or project leadership).