CompChem Research Scientist (Free Energy Methods) - Sr. - Principal

ABOUT GENESIS MOLECULAR AI Genesis Molecular AI unifies cutting edge molecular machine learning with rigorous physics to discover novel small molecule therapies for severe diseases. Our molecular AI platform, GEMS, combines generative models and high throughput molecular simulation to search chemical space and prioritize compounds with unprecedented speed and accuracy. We are bringing together a world-class computational team to build out the industry's fastest and most accurate small molecule property predictions, by combining the power of machine learning and physics-based methods. About the Team Our computational chemistry team partners with ML researchers, medicinal chemists, and biologists to turn our computational models into real drug candidates for our internal pipeline and our pharma collaborators. You will join a team led by experienced drug hunters and method developers across statistical mechanics, free energy methods, and computer aided drug design. About the Role We are looking for a binding free energy specialist, who is comfortable both with the theory necessary to propose new methodological ideas and with coding necessary to implement them. This individual will advance free energy methods across our platform and own their delivery. You will be the person our teams turn to when they need physics based ranking of tight binders, especially in potency regimes where current models start to flatten out. Your work will directly shape which compounds we make, which ones move forward, and how quickly we discover the best molecules for patients. This is not a “button pusher” role. You should have a strong understanding of theory and enjoy getting your hands “dirty,” coding up tools and getting them into the hands of project teams. What you will do: - 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. Who you are: - A binding free energy specialist - 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