Research Scientist, Next-Generation Structural Biology & Atomistic Modeling

Valence Labs; Montreal (administrative region); On-site; CAD 188,200 - 237,100; Full time

Benefits offered by this job

Annual bonus

Equity compensation

Comprehensive benefits package

Job summary

Valence Labs in Montreal is seeking a Research Scientist to innovate generative architectures in structural biology. The role demands a hybrid research-engineering mindset focused on improving molecular design accuracy through machine learning. Ideal candidates will have a PhD or equivalent and significant experience applying machine learning in research. The position offers a hybrid work environment with a competitive salary range of CAD $188,200 to $237,100, plus bonus and equity options.

Qualifications

• Significant research experience in machine learning applied to structural biology.
• Understanding of physical constraints in molecular systems.
• Proficiency in scalable, reproducible experiment pipelines.

Responsibilities

• Research and develop state-of-the-art architectures for protein-ligand interactions.
• Integrate molecular dynamics and experimental data for accuracy.
• Build maintainable ML systems for massive datasets processing.
• Collaborate with drug discovery teams for actionable ML predictions.
• Publish findings in high-tier venues.

Skills

Machine learning

Structural biology

Atomistic modeling

Python

Leadership

Education

PhD or equivalent

Job description

Research Scientist, Next-Generation Structural Biology & Atomistic Modeling

About Valence Labs

Valence Labs is Recursion’s frontier AI research engine. We lead high-impact research programs designed to materially expand Recursion’s ability to discover and develop medicines for complex diseases.

Our team balances near-term pragmatism with a long-term view of where the field is heading in the next 3–5 years, incubating, designing, and productizing the approaches we believe will define the future of drug discovery. Our work is driven by optimism, purpose, and a shared vision for a healthier tomorrow. We publish in top journals and conferences, contribute to open science, and engage with some of the world’s most active ML-for-drug-discovery research communities. Our teams are based in London and Montreal, with deep ties to Mila, the world’s largest deep-learning research institute.

About The Role

We are seeking a Research Scientist with a hybrid research‑engineering mindset to join our team. In this role, you will be at the forefront of developing generative architectures and foundation models that ground machine learning in real-world physical and biological discovery. You will focus on accelerating and improving the accuracy of molecular design and structural biology workflows—specifically targeting the intersection of physics-informed frameworks and data-driven ML to solve complex protein‑ligand interaction challenges.

Key Responsibilities

• Model Innovation: Research and develop state-of-the-art architectures (e.g., flow matching, diffusion models, geometric deep learning) tailored to modeling protein‑ligand interactions.
• Physics-ML Integration: Develop hybrid approaches that integrate co‑folding, molecular dynamics (MD), and experimental potency data to achieve high‑resolution accuracy on novel targets.
• Scalable Engineering: Build and maintain ML systems capable of processing massive datasets, such as protein‑ligand simulations, on high‑performance compute clusters (BioHive).
• Biological Grounding: Ensure ML predictions are biologically trustworthy and actionable by collaborating closely with drug discovery teams to reduce cycle periods and dead ends in lead optimization.
• Open Science & Collaboration: Publish findings in top‑tier venues (e.g., NeurIPS, ICML, Nature, JACS) and contribute to the broader scientific community.

Desired Qualifications

• PhD (or equivalent) with significant academic or industry research experience in machine learning applied to structural biology, atomistic modeling, or physical simulation.
• Scientific knowledge of physics and chemistry, with a deep understanding of physical constraints and invariances in molecular systems.
• Impactful research track record, including experience with equivariant models, generative modeling of molecular systems, or replacing traditional physics workflows (like ABFE) with ML-driven alternatives.
• Strong technical and engineering skills, including proficiency in Python and the ability to build scalable, reproducible experiment pipelines.
• Interdisciplinary empathy, with a proven ability to work effectively with medicinal chemists and biophysicists to ensure models solve real-world drug discovery problems.
• Leadership and communication skills, including the ability to explain complex ideas clearly to both technical and non-technical stakeholders.

Working Location & Compensation

This is an office‑based, hybrid position at either of our offices located in Montreal, Quebec, Canada. Employees are expected to work in the office at least 50% of the time.

At Recursion, we believe that every employee should be compensated fairly. Based on the skill and level of experience required for this role, the estimated current annual base range for this role is: $188,200 to $237,100 (CAD). You will also be eligible for an annual bonus and equity compensation, as well as a comprehensive benefits package.

Equal Opportunity Employment Information (Recursion)

We are committed to a high-performing workplace where everyone feels like they belong and can do the best work of their careers. We reward merit and contribution as we strive for a workplace that reflects the communities in which we operate and the patients we intend to serve. To this end, we invite you to self-identify your race/ethnicity and gender. This information will be kept confidential and will not be used to favor or discriminate against any candidate. It will not be shared with the hiring managers or otherwise considered as part of your application. Submission of this information is voluntary and refusal to provide any or all of the information requested will not subject you to any adverse treatment.