The Platform team (~20 people) brings together multidisciplinary teams working on the scientific core of Aqemia’s drug discovery engine. Its mission is to build scalable and reproducible workflows enabling multiple drug discovery programs to run in parallel with minimal manual intervention.
The team combines expertise across Artificial Intelligence and Machine Learning (both research and applications), data science, statistical physics and molecular simulations, computational chemistry (CADD), and other scientific disciplines. Together, they develop predictive models, physics-based simulations, and robust scientific pipelines that power AQEMIA's discovery platform.
At the center of this ecosystem is the “Rocket Launcher” process: an industrialized workflow continuously launching, testing, and improving drug discovery projects through iterative scientific feedback loops.
AQEMIA is building one of the most ambitious applications of AI with physics: predictive systems that can evaluate and design drug candidates at massive scale. As Head of AI, you will lead the team responsible for the foundational models and high‑throughput workflows that power our discovery platform. This is a strategic and people‑focused role: you will manage and mentor a 10-15 people ML research team, define the roadmap, set priorities, and ensure execution across research, engineering, and scientific stakeholders.
You’ll operate at the intersection of frontier machine learning, scientific modeling, and platform‑level systems design, guiding the development of architectures capable of understanding complex molecular environments and making high‑impact predictions. Your work blends state-of-the art ML thinking with leadership, decision‑making, and cross‑functional alignment. Within 12 months, success means delivering breakthroughs in predictive accuracy, throughput, and reliability, enabling AQEMIA to accelerate discovery cycles and push the boundaries of scientific AI.
Responsibilities
- Lead AQEMIA’s ML research organisation by managing, mentoring, and growing a ~15 person team of ML scientists and researchers, fostering autonomy, scientific excellence, and high‑performance execution.
- Own the predictive ML modeling roadmap by defining priorities, set direction, and align research initiatives with platform evolution and company strategy.
- Drive frontier ML innovation, steer exploration of advanced architectures (transformers, GNNs, diffusion models, multimodal systems) and emerging techniques relevant to scientific AI.
- Scale high‑throughput ML workflows by overseeing the design of production‑ready pipelines capable of evaluating massive chemical spaces efficiently and reproducibly.
- Collaborate across disciplines partnering with chemistry, biology, physics, engineering and leadership teams to integrate ML insights into discovery workflows and strategic decision‑making.
- Ensure scientific rigor and model excellence, establish standards for benchmarking, validation, and robustness across all predictive systems.
- Translate research into platform impact ensuring modeling breakthroughs directly accelerate AQEMIA’s drug design cycles and unlock new capabilities for the platform.
Qualifications
- Master’s degree or PhD in ML/AI or a computational scientific field (machine learning, computer science, physics, applied mathematics).
- 5+ years leading scientific or technical teams, including mentoring, hiring, performance management and roadmap ownership.
- Deep expertise in machine learning for complex, high‑dimensional data - experience with SOTA architectures and research‑driven model development.
- Strong Python and scientific ML ecosystem experience.
- Experience building predictive models for scientific or structured domains (drug discovery, biology, physics, materials, climate, etc.).
- Ability to evaluate and improve model performance, efficiency, and robustness in production‑adjacent environments.
Nice‑to‑Have
- Experience in drug discovery, computational chemistry, or molecular modeling - domain knowledge is a plus but not required.
- Familiarity with multimodal ML (e.g., combining structural, sequence, and chemical data).
- Experience scaling ML systems across multiple programs or large‑scale scientific pipelines.
- Background in platform or infrastructure‑level ML development.
- Contributions to research communities (papers, open‑source, benchmarks)
Skills Required
- Master’s degree or PhD in machine learning, artificial intelligence, computer science, physics, applied mathematics, or a related computational scientific field
- 5+ years leading scientific or technical teams, including mentoring, hiring, performance management, and roadmap ownership
- Deep expertise in machine learning for complex, high-dimensional data
- Experience with state-of-the-art machine learning architectures and research-driven model development
- Strong Python and scientific machine learning ecosystem experience
- Experience building predictive models for scientific or structured domains
- Ability to evaluate and improve model performance, efficiency, and robustness in production-adjacent environments
- Experience in drug discovery, computational chemistry, or molecular modeling
- Familiarity with multimodal machine learning combining structural, sequence, and chemical data
- Experience scaling machine learning systems across multiple programs or large-scale scientific pipelines
- Background in platform or infrastructure-level machine learning development
- Contributions to research communities through papers, open-source projects, or benchmarks
What We Do
AQEMIA is a next-gen pharmatech company generating one of the world's fastest-growing drug discovery pipeline. Our mission is to design fast innovative drug candidates for dozens of critical diseases, such as immuno-oncology. Our unique approach leverages quantum-inspired physics algorithms to power generative AI in designing novel drug candidates—without relying on experimental data. We already delivered several drug discovery successes within our internal pipeline and through collaborations with pharmaceutical companies. Our most advanced programs are currently in vivo optimization. We are growing and hiring! Check our career website: https://jobs.lever.co/aqemia.com Discover the roles and behind-the-scenes at AQEMIA on our Welcome To The Jungle page: https://www.welcometothejungle.com/fr/companies/aqemia
