ML Research Scientist leading transformative research in foundation models for AI in drug discovery. Collaborate with multidisciplinary teams to shape groundbreaking models and insights.
About the role
- Binding free energy specialist developing and optimizing methods to enhance drug discovery. Collaborating with teams to drive project decisions and improve existing workflows.
Responsibilities
- Own the binding free energy function
- Take responsibility for small molecule binding free energy calculations that feed directly into project decision making
- Define best practice protocols across programs, and evolve them as the platform improves
- Optimize and improve existing methods, not just run them
- Start from existing methods and code bases (for example FEP, TI, and related alchemical / free energy workflows) and improve them for both speed and accuracy
- Identify and implement tricks and approximations from the free energy literature that move us along the “fast and accurate enough” tradeoff curve
- Help determine where more physics is needed and where we can safely approximate
- Build tools, not just papers
- Design, implement, and maintain free energy workflows and utilities that other scientists at Genesis can actually use
- Contribute production quality code, tests, and documentation
- Work with ML researchers and platform engineers to plug your methods into GEMS, our internal platform for molecular generation, and as well as our internal benchmarking suites
- Partner with ML, CADD, and medicinal chemistry
- Collaborate with ML researchers to combine data driven models with physics based methods, especially at the high potency end where physics is “the only game in town”
- Work with CADD and medicinal chemists to interpret free energy results and refine design hypotheses
- Help teams reason about convergence, error bars, and when to trust (or not trust) free energy outputs in real drug programs
- Drive impact within the first 90 days
- Quickly get hands on with our existing free energy related workflows and code.
- Propose and execute concrete improvements that shorten turnaround time, improve ranking at the top of the potency range, or make the tools easier to use for project teams.
- Start to define a roadmap for free energy at Genesis, including platform wide improvements and project specific ideas.
Requirements
- Experience with drug discovery or platform methods development.
- Strong track record in binding free energy method development for small molecules (for example FEP, TI, alchemical methods, QM/MM free energies, related approaches).
- Evidence that you have built a method or tool that others actually use: open source contributions, internal platforms, or widely used workflows.
- PhD in computational chemistry, theoretical chemistry, biophysics, chemical physics, or a related field, or equivalent experience.
- Proficiency in Python is a requirement, while experience with a compiled language (C, C++, Fortran, or similar) is a plus.
- Experience with modern software development best practices, especially git and test driven development.
- Comfortable diving into existing code, understanding design choices, and making careful modifications rather than always starting from scratch.
- Experience integrating methods with MD engines and workflow tools (for example OpenMM, GROMACS, NAMD, OpenFE, or similar ecosystems).
Benefits
- We are proud to be an inclusive workplace and an Equal Opportunity Employer.
Job title
Job type
Experience level
Salary
Not specified
Degree requirement
Tech skills
Location requirements
Senior Researcher developing advanced Text - to - Speech models at cutting - edge data science team. Leading research on naturalness, expressiveness, and low - latency speech synthesis.
Computational Biology Research Assistant at QGEM developing computational models and pipelines. Responsibilities include analyzing wet lab data and collaborating with interdisciplinary teams.
Research Fellow focusing on sensors, 3D printing, and 3D ultrasound at University of Melbourne. Engaging in innovative research and development for academic and societal impacts.
Research Assistant ensuring compliance with clinical trial protocols at Evolution Research Group. Preparing documents and performing clinical tasks under FDA regulations and Good Clinical Practices.
Principal Scientist leading obesity and diabetes research at Novo Nordisk. Conducting in vivo pharmacology studies and collaborating across teams to advance therapeutics.
Associate Principal Scientist leading CMC initiatives in a global biopharmaceutical company. Driving strategic planning and delivery of key transformation projects across cross - regional functions.
Credit Estimate Research Assistant involved in evaluating companies’ credit quality for CLO rating. Collaborating within a global team at S&P Global to support structured credit analysis.
Research Assistant in Structured Finance Research team at S&P Global. Analyzing asset - backed securities while collaborating with cross - functional teams for investment decisions and market understanding.
Research Assistant conducting studies to improve Youth Mental Health through Virtual Reality applications. Collaborating with research teams to implement and analyze projects in a supportive environment.