Senior Principal / Associate Director, Scientific ML for Drug Discovery
Skills
- Expertise in AI-enabled structure-based design (equivariant/3D graph models, pocket embeddings)
- Experience with ligand-based QSAR/ADMET and active learning for hit-to-lead and lead optimization
- Knowledge of synthesis planning, retrosynthesis, reaction/condition/yield modeling
- Experience in ADMET/PK/PD modeling (IVIVE, PBPK/QSP) and uncertainty calibration
- Experience applying ML to simulation / free energy approximations (Δ-learning, learned force fields)
- ML engineering proficiency: PyTorch or JAX, geometric learning, generative models, experiment tracking, model/data versioning, serving
- Comfort with hybrid cloud and HPC environments
- Scientific rigor in statistical mechanics, thermodynamics, medicinal chemistry, and assay QC
- Proven leadership in hiring, prioritization, stakeholder alignment, and cross-functional communication
Responsibilities
- Define technical vision, roadmap, and quarterly milestones for SBDD, ligand-based models, synthesis planning, ADMET/PK, and physics-ML aligned to live programs and compute budgets
- Hire, mentor, and develop a 6+ person team of AI scientists and an ML platform engineer; set standards for rigor, code quality, and collaboration
- Design and operate a synthesis-aware, MPO-constrained, uncertainty-calibrated closed-loop design workflow combining assay-driven ligand models, structure/physics signals, and ADMET constraints
- Institute evaluation governance including leakage-safe splits, prospective validations, OOD tests, model gating, and publish model cards/decision logs for auditability
- Co-design data schemas, ontologies, and provenance with Assay Informatics, Structural Biology, and Data Platform; ensure reliable ETL from ELN/LIMS and simulation sources
- Partner with ML Engineering to deliver reproducible training, scalable serving (API/batch), monitoring, and incident response on cloud + HPC
- Coordinate across internal and external partners for assay QC, structural prep, vendor evaluation, and SLA alignment
- Communicate uncertainty, trade-offs, and technical status clearly to both technical teams and executive stakeholders
Education
- PhD in Computational Chemistry, CS, Chemoinformatics, Biophysics or related field preferred, or equivalent industry experience
- Extensive post-PhD or equivalent experience applying ML to drug discovery or closely related domains
Benefits
- Competitive salary and equity package
- Comprehensive health, dental, and vision insurance
- Flexible paid time off and parental leave
- 401(k) or retirement plan options
- Relocation assistance where applicable
- Professional development and conference support
Average salary estimate
If an employer mentions a salary or salary range on their job, we display it as an "Employer Estimate". If a job has no salary data, Rise displays an estimate if available.
Join Lila Sciences as a Research Associate operating automated liquid handling systems to execute high-throughput biology workflows and support cross-functional scientific projects.
Lila Sciences is hiring an Assay Development and Automation Scientist to design, validate, and implement robust high-throughput biochemical and cell-based assays on automated platforms to advance AI-driven discovery.
First Street is hiring a Senior Data Scientist in New York City to lead scalable geospatial data operations, quality assurance, and statistical validation for climate risk modeling.
Experienced data scientist needed to design ML models, develop visualizations, and support U.S. federal law enforcement analysis on Guidehouse's Defense and Security AI and Data team.
Lead the architecture and delivery of AI-driven tooling and platforms to transform Guidewire's Professional Services delivery and operational efficiency at scale.
Full Spectrum is hiring a Data Scientist/Data Engineer to build and maintain AWS-backed data models and Tableau dashboards that drive analytics and decision-making for MedTech clients.
Tarro is hiring a pragmatic Data Scientist to design, ship and maintain production ML pipelines and analytics that help small restaurants operate and grow.
Apply advanced ML and physics-informed techniques at Lila Sciences to build predictive models of materials performance that accelerate materials discovery and validation.
Rimini Street is hiring a Sr. Director, AI & Innovations to lead enterprise AI strategy, scale a Center of Excellence, and drive AI/ML and emerging-technology initiatives that deliver measurable business impact.
Join Anysource as a Senior ML/LLM Engineer to build production ML systems—detectors, embeddings, and LLM fine-tuning pipelines—that keep enterprise AI connections secure and auditable.
🔮
Hi, I'm Risa! Your AI Career Copilot
you, just ask me below!
