Computational Chemistry Research Scientist

Burlingame, CA
ML + Compchem + Software /
Full-time /
Genesis Therapeutics is 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. We are looking for experts in small molecule free energy calculations and force-field development to help develop our computational chemistry methods and accelerate our pipeline of first-in-class drug programs for previously undruggable protein targets.

You will

    • Work on MD scoring improvements such as force field development, solvation energy calculations, and QM/MM techniques, that will integrate with our sampling / simulation pipelines and ML models for absolute binding free energy prediction
    • Improve the accuracy of our ML/MD predictors on our multi-target potency benchmarks, consisting of thousands of carefully curated potency datapoints and protein-ligand structures across many challenging, high-value protein targets from a diverse set of target classes
    • Utilize our cluster of 1,000s of GPUs and 10,000s of CPUs for massive experimentation, with an easy-to-use Python API that manages autoscaling, parallelization, and data pipelining behind the scenes
    • Work closely with our ML researchers, computational chemists, and medicinal chemists to validate and quickly deploy improvements to our ML/MD platform for our chemists' daily use on our internal drug programs and collaborations

You are

    • A PhD-level researcher with publications in the field of free energy calculation or force-field development, preferably for proteins and/or small molecules
    • Proficient in statistical mechanics, with a solid understanding of the theoretical and practical trade-offs between various scoring and sampling methods, for the current state-of-the-art absolute and relative binding free energy calculation methods
    • A skilled programmer, preferably in Python, such that you can quickly implement your research ideas and analyze their performance across our benchmark suite

What we offer

    • The opportunity to work on challenging, high impact computational chemistry research that is immediately deployed to accelerate the discovery of new medicines
    • A world-class, tight-knit team of good-hearted people across software, machine learning, computational chemistry, medicinal chemistry, and biology
    • Competitive salary and equity. Medical, dental, and vision insurance, and a 401(k) program

Genesis Therapeutics is unifying AI and biotech to discover novel and breakthrough treatments for patients with severe and devastating conditions. Genesis was founded on groundbreaking molecular ML research and since has established itself as the industry leader in AI for small molecule drug discovery. Our team of accomplished biotech leaders and expert drug hunters joins forces with deep learning researchers and software engineers who are pioneering predictive and generative AI technologies for molecules.

Our team has created the industry's most advanced molecular AI platform called GEMS (Genesis Exploration of Molecular Space), to accelerate and optimize small molecule drug discovery and to enable the discovery of novel first-in-class and best-in-class small molecule drugs for challenging and/or undruggable targets. 

The company has leveraged GEMS to build an internal pipeline with multiple programs against high-value targets, including data-poor and canonically undruggable targets where GEMS is uniquely advantaged. In addition, Genesis has two AI platform collaborations across a range of therapeutic areas: Eli Lilly (signed in 2022, with a $20M upfront payment and a $670M total deal size), and Genentech (signed in 2020).
We raised a $200M series B in August 2023, and have raised over $280M in funding from top technology and biotech investors, including Andreessen Horowitz, Rock Springs Capital, T. Rowe Price, Fidelity, Radical Ventures, NVentures (NVIDIA's VC arm), BlackRock, and Menlo Ventures. 

Genesis is headquartered in Burlingame, CA, with a fully integrated laboratory in San Diego. We are proud to be an inclusive workplace and an Equal Opportunity Employer.

Finding the best talent is our top priority at Genesis Therapeutics. If you are interested in potential partnership on recruitment, please reach out to