Molecular Modeling Jobs (NOW HIRING)

At Gilead, we're creating a healthier world for all people. For more than 35 years, we've tackled diseases such as HIV, viral hepatitis, COVID-19 and cancer - working relentlessly to develop therapies that help improve lives and to ensure access to these therapies across the globe. We continue to fight against the world's biggest health challenges, and our mission requires collaboration, determination and a relentless drive to make a difference.

Every member of Gilead's team plays a critical role in the discovery and development of life-changing scientific innovations. Our employees are our greatest asset as we work to achieve our bold ambitions, and we're looking for the next wave of passionate and ambitious people ready to make a direct impact.

We believe every employee deserves a great leader. People Leaders are the cornerstone to the employee experience at Gilead and Kite. As a people leader now or in the future, you are the key driver in evolving our culture and creating an environment where every employee feels included, developed and empowered to fulfil their aspirations. Join Gilead and help create possible, together.
Job Description

Gilead has defined "Adopt and scale AI to transform how we work" as one of the company's strategic priorities. In line with this mission, we are looking for a highly motivated team player with excellent communication skills to join our Modeling Group within Structural Biology & Chemistry located at our Foster City, CA site. The Senior Scientist AI/ML will lead the charge at the forefront of innovation by developing, evaluating and integrating cutting-edge AI/ML-based technologies. Responsibilities will include generation, validation and implementation of AI tools and ML models to increase productivity and improve efficiency of Small Molecule therapeutic projects.

This is a site based role at our global headquarters in Foster City, CA.

Specific Responsibilities:

Partner with project teams to identify opportunities where ML models can enhance design, prioritization, & hypothesis testing across target classes and discovery stages.

Develop, evaluate, and benchmark ML models-including geometric deep learning, generative models, and co-folding architectures-for potency, selectivity, and ADMET prediction.

Work cross-functionally with structural and medicinal chemists to translate computational insights into clear design recommendations.

Track model performance on active discovery programs; identify failure modes, evaluate applicability domains, and propose improvements.

Collaborate with Research Informatics & IT teams to deploy models into scalable production environments and maintain computational workflows.

Communicate capabilities, limitations, and key experimental insights in discovery team meetings

Essential Functions:

Improve structure and potency prediction accuracy: Evaluate, develop, and deploy internal co-folding models on active and retrospective drug discovery programs.

Enable virtual screening of ultra-large libraries: Assess AI/ML technologies and enhanced sampling methods on internal benchmarks; partner with modelers to apply these technologies on discovery projects.

Bolster internal generative chemistry design for hit-to-lead and lead optimization: Evaluate multiple scoring paradigms for rapid assessment of chemical space; improve user interfaces to democratize generative workflows.

Maintain state-of-the-art ADMET models: Train and deploy models at scale; collaborate with key stakeholders (MedChem, DMPK) to enhance adoption and analyze project-specific data.

Knowledge, Experience, and Skills:

Strong knowledge of deep learning architectures relevant to chemistry and structural biology, including graph neural networks, geometric deep learning, diffusion or flow matching models, and multitask frameworks.

Strong programming skills in Python and proficiency with ML frameworks (PyTorch, TensorFlow, or JAX).

Ability to design, implement, and evaluate robust model validation strategies, including uncertainty quantification and applicability domain assessment.

Expertise with cheminformatics toolkits such as RDKit, OpenEye, or Schrodinger.

Essential:

PhD and 2+ years relevant research experience to the position, a proven track record of publications, or contributions to ML codebases.

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 largescale molecular modeling.

Desirable:

Background or strong interest in medicinal chemistry, ADMET modeling, or cheminformatics.

Knowledge of small-molecule drug discovery concepts (SAR development, hit-to-lead, lead optimization, ADMET, DMPK assays).

Experience developing software tools, libraries, or user-facing scientific interfaces.

The salary range for this position is: $169,320.00 - $219,120.00. Gilead considers a variety of factors when determining base compensation, including experience, qualifications, and geographic location. These considerations mean actual compensation will vary. This position may also be eligible for a discretionary annual bonus, discretionary stock-based long-term incentives (eligibility may vary based on role), paid time off, and a benefits package. Benefits include company-sponsored medical, dental, vision, and life insurance plans*.

For additional benefits information, visit:

https://www.gilead.com/careers/compensation-benefits-and-wellbeing

* Eligible employees may participate in benefit plans, subject to the terms and conditions of the applicable plans.

For jobs in the United States:

Gilead Sciences Inc. is committed to providing equal employment opportunities to all employees and applicants for employment, and is dedicated to fostering an inclusive work environment comprised of diverse perspectives, backgrounds, and experiences. Employment decisions regarding recruitment and selection will be made without discrimination based on race, color, religion, national origin, sex, age, sexual orientation, physical or mental disability,genetic information or characteristic, gender identity and expression, veteran status, or other non-job related characteristics or other prohibited grounds specified in applicable federal, state and local laws. In order to ensure reasonable accommodation for individuals protected by Section 503 of the Rehabilitation Act of 1973, the Vietnam Era Veterans' Readjustment Act of 1974, and Title I of the Americans with Disabilities Act of 1990, applicants who require accommodation in the job application process may contact ApplicantAccommodations@gilead.comfor assistance.

For more information about equal employment opportunity protections, please view the'Know Your Rights' poster.

NOTICE: EMPLOYEE POLYGRAPH PROTECTION ACT
YOUR RIGHTS UNDER THE FAMILY AND MEDICAL LEAVE ACT

Gilead Sciences will not discharge or in any other manner discriminate against employees or applicants because they have inquired about, discussed, or disclosed their own pay or the pay of another employee or applicant. However, employees who have access to the compensation information of other employees or applicants as a part of their essential job functions cannot disclose the pay of other employees or applicants to individuals who do not otherwise have access to compensation information, unless the disclosure is (a) in response to a formal complaint or charge, (b) in furtherance of an investigation, proceeding, hearing, or action, including an investigation conducted by the employer, (c) consistent with the legal duty to furnish information; or (d) otherwise protected by law.

Our environment respects individual differences and recognizes each employee as an integral member of our company. Our workforce reflects these values and celebrates the individuals who make up our growing team.

Gilead provides a work environment free of harassment and prohibited conduct. We promote and support individual differences and diversity of thoughts and opinion.

For Current Gilead Employees and Contractors:

Please apply via the Internal Career Opportunities portal in Workday.