Principal AI Research Scientist, Drug Discovery Platform

Aqemia; Paris; Hybrid; EUR 120,000 - 160,000; Full time

Job summary

AQEMIA is seeking a Principal AI Research Scientist to lead AI initiatives within the Drug Discovery Platform Teams. You will design and deploy advanced AI models for protein-ligand systems, collaborating with chemists, physicists, and drug-discovery experts to embed innovations into the platform.

You will drive research from concept to production, mentoring colleagues and shaping the scientific roadmap while contributing to an ambitious, high-impact pipeline at the intersection of AI and

Qualifications

• PhD or equivalent practical experience in AI/ML, Mathematics, Physics, Computational Chemistry or a related field.
• Strong problem-solving skills, autonomy and a collaborative mindset.
• A track record of pushing the state of the art: you’ve developed ML models from scratch and led state-of-the-art research initiatives end to end.
• Expert programming skills in Python and deep learning frameworks (e.g. PyTorch, JAX, TensorFlow).
• Experience leading cross-team projects autonomously and mentoring others.
• Impact-driven: you turn research into something used in production.
• Clear communication with both technical and non-technical stakeholders.

Responsibilities

• Contribute to defining and driving the AI research strategy for molecular modelling, shaping the technical roadmap alongside scientific and executive leadership.
• Lead ambitious, department-level research initiatives to develop novel AI models for protein-ligand interactions, molecular property prediction and molecular generation, from early research through to production.
• Drive the development of advanced machine learning approaches, including deep learning, generative models, graph neural networks and physics-informed AI, while staying hands-on in the most critical technical work.
• Partner with computational chemists, physicists and medicinal chemists to embed AI-driven solutions in our drug discovery pipelines and programmes.
• Ensure models scale to real-world use, improving efficiency, interpretability and generalisation to unseen chemical space.
• Mentor and develop researchers and engineers at all levels, raising the technical bar and building a culture of scientific excellence.

Skills

Problem solving

Autonomy

Collaborative mindset

Mentoring

Education

PhD or equivalent practical experience in AI/ML, Mathematics, Physics, Computational Chemistry or related field

Tools

Python

PyTorch

JAX

TensorFlow

Job description

AQEMIA is seeking a Principal AI Research Scientist to lead AI initiatives within the Drug Discovery Platform Teams. You will design and deploy advanced AI models for protein-ligand systems, collaborating with chemists, physicists, and drug-discovery experts to embed innovations into the platform.

You will drive research from concept to production, mentoring colleagues and shaping the scientific roadmap while contributing to an ambitious, high-impact pipeline at the intersection of AI and