Senior Scientist Computational Chemistry (Machine Learning)

Location: On-site at the West Point, Pennsylvania, United States facility; remote work is not available. Domestic relocation is indicated. Travel requirements: 10%.

Salary: $129,000–$203,100 annual base salary, plus potential annual bonus and long-term incentive.

Company

hirify.global develops medicines and applies computational chemistry, predictive science, AI/ML, and structure-based drug design to therapeutic discovery.

What you will do

• Serve as the primary computational chemistry partner for multidisciplinary discovery teams, supporting molecule design and optimization.
• Apply structure- and ligand-based design, molecular docking, conformational sampling, molecular dynamics, quantum mechanics, molecular visualization, and multi-parameter optimization.
• Design protein constructs, assess binding-site ligandability, and develop ligand libraries, virtual screens, and targeted library enumerations.
• Translate computational hypotheses and model predictions into actionable synthetic targets and communicate insights to chemistry and adjacent teams.
• Design, build, benchmark, and deploy predictive AI/ML models for molecular properties, ADMET endpoints, and potency prediction.
• Develop reusable Python toolkits, automated workflows, and computational methods while collaborating with Cheminformatics, Data Science, and IT teams.

Requirements

• PhD in Computational Chemistry, Chemoinformatics, Chemistry, Data Science, or an equivalent field with a computational or data science emphasis.
• Proficiency in molecular modeling techniques, including docking, molecular simulation, homology modeling, quantum mechanics, and ligand- and structure-based design, as well as a Linux environment.
• Proficiency in scientific Python programming, including tools such as RDKit, OpenEye toolkits, Pandas, NumPy, and SciPy.
• Hands-on experience with applied machine learning, statistical modeling, or deep learning applied to chemical, biological, or physical datasets, using tools such as scikit-learn, PyTorch, or TensorFlow.
• Ability to communicate, collaborate, deliver results in multidisciplinary teams, manage multiple priorities, and explain complex ML and computational concepts to non-specialists.
• Strong desire to learn and innovate, plus evidence of creatively applying computational approaches to pharmaceutical problems.
• Recent publications and/or presentations and an external professional presence.

Nice to have

• Experience impacting molecule design in a biopharmaceutical or biotechnology industry environment.
• Expertise with commercial modeling software such as Schrödinger, MOE, or OpenEye.
• Experience with Git/GitHub, containerization with Docker, and cloud environments such as AWS or Google Cloud.
• Experience developing interactive data visualization applications or web tools such as Spotfire.
• Familiarity with generative AI for de novo molecule generation, geometric deep learning, or large language models for scientific data.
• Experience with automated workflow orchestration tools such as KNIME or Pipeline Pilot.

Culture & Benefits

• In-person collaboration within multidisciplinary discovery teams at the West Point facility and across the global network.
• Opportunities to share knowledge, create reusable workflows, and mentor colleagues in data science and computational workflows.
• Medical, dental, vision, and other insurance benefits for employees and families.
• Retirement benefits including a 401(k), paid holidays, vacation, and compassionate and sick days.
• Regular employee status; no visa sponsorship is available.