Senior AI Scientist Drug Discovery & Computational Biology

Vytwo Technologies Inc.; Prosper (TX); Hybrid; USD 150,000 - 210,000; Full time

Job summary

Vytwo Technologies Inc. in Boston, MA is seeking a Senior AI Scientist–Drug Discovery & Computational Biology to lead AI/ML initiatives across discovery pipelines. You will design predictive models, oversee translational work, and collaborate with cross-functional teams to accelerate therapeutic programs.

We value a strong track record in computational biology, graph ML for biological networks, and expertise in AI-driven molecular design and structural biology within drug discovery contexts.

Qualifications

• Experience applying AI/ML to drug discovery and development.
• Strong track record in computational biology and translational research.

Responsibilities

• Develop AI/ML models to accelerate drug discovery and lead optimization.
• Apply graph machine learning to biological networks and targets.
• Oversee virtual screening and AI-driven discovery platforms.
• Collaborate with multidisciplinary teams across R&D.
• Assess safety and developability during candidate design.

Skills

AI for drug discovery

Computational biology

Translational research

Tools

Graph machine learning

Molecular design platforms

Structural biology tools

Job description

Position Title | Senior AI Scientist – Drug Discovery & Computational Biology

Domain EXP | Healthcare

Location | Boston, MA - Hybrid

Duration | C2C

Must Have | Drug Discovery & Computational Biology

Job Description

We are seeking a highly skilled professional with deep expertise in applying Artificial Intelligence and Machine Learning to drug discovery and development. The ideal candidate will have experience in:

• AI and machine learning methodologies for drug discovery, including predictive modeling, lead optimization, and translational research applications.
• Graph machine learning techniques for biological networks, molecular property prediction, target identification, and knowledge graph-based discovery.
• Virtual cell screening and AI-driven target discovery platforms, with particular focus on rare disease research and therapeutic innovation.
• AI-driven molecular design for small molecules and biologics (Abs/VHH), including toxicity prediction, off-target assessment, developability analysis, and candidate optimization.
• Structural biology, including protein structure analysis, molecular interactions, computational modeling, and integration of structural data into drug discovery workflows. The candidate should demonstrate a strong track record of leveraging advanced computational approaches to accelerate therapeutic discovery and possess the ability to collaborate effectively with multidisciplinary research and development teams.