Software Engineer, AIDD

The Artificial Intelligence (AI) in Drug Discovery (AIDD), hosted by the Singapore Agency for Science, Technology and Research (A.STAR), is Singapores national programme for the utilization of AI in drug discovery. AIDD will develop novel machine learning models and algorithms towards the discovery and validation of drug targets, biomarkers, and molecular entities as therapeutics. A cornerstone of our programme is the AIDD LeadFactory, a central technology platform specifically designed for AI-driven medicinal chemistry. This cutting-edge facility provides the experimental and computational infrastructure to translate AI-generated insights into tangible chemical matter, enabling rapid iteration and validation in the drug discovery pipeline.

We are seeking a talented and motivated Software Engineer to join our innovative drug discovery team. As a Software Engineer, you will play a pivotal role in developing and optimizing the computational tools and infrastructure that power our research, with a strong focus on leveraging and developing the capabilities of the AIDD LeadFactory.

Key responsibilities

• Design, develop, and maintain robust, scalable, and efficient software solutions for various stages of the drug discovery pipeline (e.g., cheminformatics, bioinformatics, molecular modeling, data analysis).
• Collaborate closely with computational chemists, biologists, data scientists, and other engineers to translate scientific requirements into technical specifications and deliver impactful software.
• Implement and optimize algorithms for large-scale data processing, scientific simulations, and machine learning models.
• Contribute to the development and maintenance of our internal computational platforms and infrastructure.
• Ensure code quality, test coverage, and documentation for all developed software.
• Stay up-to-date with the latest advancements in software engineering, computational chemistry, and drug discovery.

• Master's degree in Computer Science, Software Engineering, Computational Chemistry, Bioinformatics, or a related field.
• Minimum 5 years of experience in software development, with a strong preference for experience in drug discovery, cheminformatics, bioinformatics, or a related scientific domain.
• Proficiency in programming languages commonly used in scientific computing (e.g., Python, C++, Java, R).
• Experience with scientific libraries and frameworks (e.g., RDKit, OpenEye, NumPy, SciPy, Pandas, scikit-learn, TensorFlow/PyTorch), and web-based software platforms.
• Familiarity with relational and/or NoSQL databases.
• Experience with cloud platforms (e.g., AWS, GCP, Azure) and containerization technologies (e.g., Docker, Kubernetes) is a plus.
• Strong problem-solving skills and a passion for tackling complex scientific challenges.
• Excellent communication and teamwork skills.

• Machine learning applications in drug discovery.
• High-performance computing (HPC) environments.
• Developing user interfaces and web-based platforms for scientific applications.
• Contributing to open-source scientific software