Scientist, Structural Chemistry AI/ML

Responsibilities

• Partner with project teams to identify opportunities where ML models can enhance design, prioritization, and hypothesis testing.
• Develop, evaluate, and benchmark ML models, including geometric deep learning, generative models, and co-folding architectures.
• Work cross-functionally with structural and medicinal chemists to translate computational insights into design recommendations.
• Track model performance on active discovery programs and propose improvements based on failure modes and applicability domains.
• Collaborate with Research Informatics and IT teams to deploy models into scalable production environments.
• Improve structure and potency prediction accuracy through the deployment of internal co-folding models.
• Enable virtual screening of ultra-large libraries and bolster internal generative chemistry design for hit-to-lead and lead optimization.

Requirements

• PhD in a relevant field with 0+ years of research experience (e.g., postdoctoral roles or proven track record of publications).
• Strong programming skills in Python and proficiency with ML frameworks such as PyTorch, TensorFlow, or JAX.
• Demonstrated expertise in developing and applying ML models to real-world problems in chemistry, computational chemistry, or materials science.
• Hands-on experience with geometric deep learning, generative chemistry methods, or large-scale molecular modeling.
• Expertise with cheminformatics toolkits such as RDKit, OpenEye, or Schrödinger.

Preferred Qualifications

• Background or strong interest in medicinal chemistry, ADMET modeling, or cheminformatics.
• Knowledge of small-molecule drug discovery concepts including SAR development, hit-to-lead, and lead optimization.
• Experience developing software tools, libraries, or user-facing scientific interfaces.

About the Company

Gilead is a research-based biopharmaceutical company that has tackled diseases such as HIV, viral hepatitis, COVID-19, and cancer for more than 35 years. We are dedicated to developing therapies that improve lives and ensuring access to these therapies across the globe.