Scientific Programmer; Computational Chemistry

Contract Scientific Programmer (Computational Chemistry) W2 Contract

Salary Range: $135,200 - $156,000 per year

Location: Redwood City, CA - Hybrid Role

We are seeking a highly motivated Machine Learning Scientist / Computational Chemist with deep expertise in predictive modeling for small molecule (preferably bRo5) properties.

• Play a pivotal role in the development, validation, and deployment of machine learning models for small-molecule property prediction, with an emphasis on ADMET endpoints for bRo5 molecules/macrocycles.
• Design and evaluate modern ML architectures (e.g., graph neural networks) and feature representations for chemically diverse datasets.
• Implement rigorous model evaluation, uncertainty estimation, and performance monitoring to support data-driven decision-making.
• Analyze large, heterogeneous chemical datasets and optimize training strategies for sparse, noisy, or biased experimental data.
• Integrate internal and external ML tools, software packages, and open-source Git Hub repositories into scalable workflows.
• Contribute to building scalable, production-ready computational pipelines that can be broadly adopted by project teams.

• PhD degree in Chemistry, Chemical Engineering, or a related physical or quantitative science.
• Strong experience in scientific programming, particularly Python, numerical methods, and scientific computing.
• Effective oral and written communication skills, with the ability to collaborate across disciplines in a team-oriented research environment.

• Hands-on experience building or applying ADMET predictive ML models for small molecules.
• Solid background in cheminformatics, including molecular representations, descriptors, fingerprints, dataset curation, and model interpretability.
• Experience with Chem Prop or related graph neural network frameworks is a strong plus.
• Experience working with beyond-Rule-of-5 (bRo5) molecules, macrocycles, or other chemically complex modalities is highly desirable.
• Passionate about teamwork and technical problem-solving with a proven track record of delivering innovative solutions in machine learning and protein engineering.
• Collaborate with interdisciplinary project teams to facilitate effective decision-making.

Machine Learning for Small Molecule Property Prediction, ADMET Predictive Modeling, Beyond-Rule-of-5 (bRo5) Molecules, Macrocycles, Computational Chemistry, Scientific Programming, Python, Numerical Methods, Scientific Computing, Graph Neural Networks, Chem Prop, Modern ML Architectures, Feature Engineering for Chemical Data, Cheminformatics, Molecular Representations, Molecular Descriptors, Fingerprints, Dataset Curation, Model Interpretability, Predictive Modeling, Model Validation and Deployment, Uncertainty Estimation, Performance Monitoring, Large-Scale Chemical Data Analysis, Training Strategy Optimization for Sparse and Noisy Data, Workflow Automation, Integration of ML Tools and Open-Source Software, Scalable Computational Pipelines, Production-Ready ML Systems, Cross-Functional Collaboration, Interdisciplinary Research Communication, Data-Driven Decision Making, Protein Engineering Collaboration

Bay Solution Inc. is not able to sponsor any candidates at this time. Additionally, candidates for this position must qualify as a W2 candidate.

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