AI Scientist – AI Molecular Design

AItoolnavio; United States; Remote; USD 134,000 - 161,000; Full time

Benefits offered by this job

Remote working: United States

Healthcare coverage

401(k) retirement plan

Paid time off

Professional development

Job summary

AItoolnavio, on behalf of a partner company, seeks an AI Scientist for AI Molecular Design in the United States. You will develop AI/ML models for protein/binder design, mRNA optimization, and antibody development, collaborating with distributed teams to translate scientific challenges into practical AI solutions.

The role emphasizes high-quality experimental data, DMTA cycles, and integration of lab workflows with AI, using advanced frameworks and computational biology tools in a fully remote

Qualifications

• Master's degree or PhD in Computational Biology, Computer Science, Physics, Applied Mathematics, or related quantitative field.
• Strong hands-on coding with Python and ML frameworks (Scikit-learn, PyTorch, TensorFlow, RDKit).
• Algorithm development: create, test and apply new/adapted algorithms to solve complex technical challenges.
• Production-ready software: translate requirements into scalable, reliable production code.
• Experience with protein structure prediction and computational design, including tools such as Chai-1, Boltz-2, BindCraft, BoltzGen, Mosaic, Proteina Complexa.
• Experience with wet-lab validation and DMTA cycles in AI-designed molecular designs.
• Familiarity with antibody discovery methodologies.

Responsibilities

• AI and Machine Learning Development: design, develop, test, and deploy ML models for molecular design; evaluate algorithms and frameworks.
• Molecular Design Innovation: collaborate to support protein and binder design, mRNA optimization, antibody optimization.
• Algorithm Development and Optimization: adapt and improve algorithms for scalable AI solutions.
• Protein Structure Prediction and Design: apply computational methods to support protein design initiatives.
• Experimental Data Coordination: coordinate DMTA data collection, QC, and reporting with experimental teams.
• Data Integrity and Standardization: ensure datasets are accurate and standardized for model training.
• Wet-Lab and Computational Integration: integrate experimental results to validate AI designs.
• Model Evaluation and Continuous Improvement: analyze feedback to refine models.
• Technical Documentation: document workflows, findings, and performance for production.
• Cross-Functional Collaboration: work with distributed teams across functions.

Skills

Python

ML frameworks

Scikit-learn

PyTorch

TensorFlow

RDKit

Education

Master's or PhD in Computational Biology/CS/Physics/Applied Math

Tools

Chai-1

Boltz-2

BindCraft

BoltzGen

Mosaic

Proteina Complexa

Job description

This position is listed on behalf of a partner company, who manages all applications and next steps. Our partner is looking for an AI Scientist – AI Molecular Design based in the United States.

This is an exciting opportunity to apply advanced artificial intelligence and machine learning techniques to accelerate innovation in molecular design and life sciences. In this role, you will develop and deploy AI-driven models that support complex scientific initiatives, including protein and binder design, mRNA optimization, and antibody development. You will work alongside multidisciplinary and geographically distributed teams, combining computational expertise with experimental research to translate scientific challenges into practical solutions. A key part of your mission will be ensuring high-quality experimental data and optimizing the integration between laboratory workflows and AI model development. You will contribute to the evolution of next-generation molecular design capabilities while working with advanced algorithms, machine learning frameworks, and emerging technologies. This fully remote opportunity offers an intellectually stimulating environment where scientific innovation and technology come together to support meaningful advances in biotechnology and healthcare.

Accountabilities:

• AI and Machine Learning Development: Support the design, development, testing, and deployment of machine learning and artificial intelligence models for molecular design applications, evaluating and implementing appropriate algorithms, tools, and frameworks.
• Molecular Design Innovation: Collaborate with cross-functional scientific and technical teams to develop AI solutions supporting protein and binder design, mRNA optimization, antibody optimization, and other molecular engineering initiatives.
• Algorithm Development and Optimization: Implement, adapt, and improve computational algorithms to address complex molecular design challenges, contributing to scalable and production-ready AI solutions.
• Protein Structure Prediction and Design: Apply advanced computational approaches and molecular modeling tools to support protein structure prediction, protein engineering, and binder design initiatives.
• Experimental Data Coordination: Coordinate activities across the assay-to-AI pipeline, working closely with experimental teams to support assay scheduling, execution, data collection, quality control, and reporting.
• Data Integrity and Standardization: Ensure experimental datasets are accurate, consistent, and properly standardized to support reliable AI model training, evaluation, and optimization.
• Wet-Lab and Computational Integration: Collaborate on Design-Make-Test-Analyze (DMTA) cycles, using experimental results to validate AI-generated molecular designs and improve model performance through iterative optimization.
• Model Evaluation and Continuous Improvement: Analyze experimental feedback and model outcomes to identify opportunities to refine algorithms, improve prediction accuracy, and enhance molecular design workflows.
• Technical Documentation: Document computational workflows, methodologies, experimental findings, and model performance to facilitate knowledge sharing and the integration of AI solutions into production environments.
• Cross-Functional Collaboration: Work with geographically distributed teams across scientific, computational, and business functions to understand project requirements and deliver effective AI-driven solutions.
• Research and Innovation: Stay informed about emerging developments in artificial intelligence, machine learning, computational biology, and molecular design, identifying technologies and methodologies that could improve research outcomes.

Requirements:

• Education: Master's degree or PhD in Computational Biology, Computer Science, Physics, Applied Mathematics, or another relevant quantitative discipline, combined with practical experience in a related technical field.
• Programming and Technical Expertise: Strong hands-on coding and analytical experience with Python and machine learning frameworks, including Scikit-learn, PyTorch, TensorFlow, and RDKit.
• Algorithm Development: Demonstrated ability to develop, implement, test, and apply new or adapted algorithms through original coding to solve complex technical and business challenges.
• Production-Ready Solutions: Ability to translate scientific and technical requirements into scalable, reliable, and maintainable software solutions suitable for production environments.
• Protein Structure Prediction and Design: In-depth understanding of protein structure prediction and computational design algorithms, supported by practical experience modifying, extending, or improving tools such as Chai-1, Boltz-2, BindCraft, BoltzGen, Mosaic, or Proteina Complexa.
• Experimental Validation: Experience with wet-lab validation methodologies for AI-generated molecular designs, including Design-Make-Test-Analyze (DMTA) cycles and the use of experimental data to train and optimize AI models.
• Antibody Discovery: Familiarity with experimental approaches used in antibody or VHH discovery, particularly methodologies supporting hit identification and optimization.
• Scientific and Analytical Skills: Strong quantitative reasoning, problem-solving, and data analysis capabilities, with the ability to interpret complex scientific information and translate it into actionable computational solutions.
• Collaboration and Communication: Excellent communication and teamwork skills, with the ability to collaborate effectively across computational, experimental, and scientific disciplines, including geographically distributed teams.
• Adaptability and Continuous Learning: Curiosity and enthusiasm for emerging AI technologies, scientific innovation, and continuous professional development in a rapidly evolving research environment.

Preferred Qualifications

• Previous experience in the life sciences, diagnostics, or biotechnology industries, particularly within multidisciplinary teams.
• Working knowledge of agentic AI frameworks such as LangChain or LangGraph.
• Experience integrating large language models through Hugging Face, OpenAI, or Anthropic APIs.
• Familiarity with Next-Generation Sequencing (NGS) data and sequence analysis.

Benefits:

• Competitive annual salary: Expected compensation ranging from $134,000 to $161,000, depending on experience, qualifications, and other relevant factors.
• Performance-based compensation: Eligibility for additional bonus or incentive compensation.
• Remote working flexibility: Fully remote work arrangement, allowing eligible employees to work from home in the United States.
• Healthcare coverage: Comprehensive medical, dental, and vision insurance for eligible employees.
• Retirement planning: Access to a 401(k) retirement savings plan.
• Paid time off: Paid leave to support personal needs, work-life balance, and time away from work.
• Professional development: Opportunities to work with advanced AI technologies, computational biology tools, and innovative molecular design methodologies.
• Collaborative scientific environment: Work alongside multidisciplinary experts contributing to developments in artificial intelligence, biotechnology, diagnostics, and life sciences.
• Meaningful impact: Opportunity to apply computational and scientific expertise to research initiatives with the potential to advance molecular engineering and healthcare innovation.