Scientist - AI in Drug Discovery (GIS)

A*STAR Research Entities (A*STAR); Singapore; On-site; SGD 120,000 - 160,000; Full time

Benefits offered by this job

Fully funded position

Professional development opportunities

Access to NSCC HPC clusters

Interdisciplinary research environment

Job summary

A*STAR Research Entities (A*STAR) invites applications for a PhD-level role focused on AI-driven RNA structure prediction within the AIDD project. The successful candidate will develop deep learning models, integrate chemical reactivity data, and leverage high-performance computing to advance RNA-targeting drug discovery.

Collaboration across biology and chemistry teams is essential. The position emphasizes independent research, publication quality work, and contribution to an interdisciplinary

Qualifications

• PhD required in a science/engineering field.
• Proven experience in deep learning research and development.
• Publication record at top-tier AI conferences (e.g., NeurIPS, ICML, CVPR).
• Strong Python programming and software engineering skills.
• Experience with biomolecules and/or high-performance computing is a plus.
• Structured, independent, proactive and collaborative working style.

Responsibilities

• Develop deep learning-based models for RNA structure prediction.
• Analyze chemical reactivity experimental data.
• Incorporate chemical reactivity data into the structure prediction pipeline.
• Run large-scale training on high-performance computing infrastructure.
• Perform model finetuning and hyperparameter optimization.
• Evaluate models on experimental data.

Skills

Deep learning research

Python programming

Publication track record

Collaborative working style

Education

PhD in computer science, computational biology, computational chemistry, applied mathematics, physics, or related field

Job description

Project background

The AI in drug discovery (AIDD) project focuses on developing innovative tools and technologies to accelerate drug discovery, with a particular emphasis on unlocking new druggable spaces, such as RNA-targeting molecules, for example. With AI-driven strategies, AIDD aims to accelerate target identification to lead discovery while also advancing novel small molecules and other therapeutic modalities for next-generation drug development.

This project aims to develop novel deep learning methods for RNA tertiary structure prediction, inspired by the breakthroughs of AlphaFold in protein structure modeling. We plan to design a robust framework that incorporates RiNALMo, our state-of-the‑art RNA language model [ Penić et al., 2025 ]. Additionally, we will investigate the integration of chemical reactivity measurements to enhance accuracy. Such data, closely tied to RNA's 3D structure, offers valuable information on secondary structure elements, base-pairing, and conformational flexibility. By leveraging these inputs, our approach seeks to bridge the gap between computational and experimental methods, with significant implications for RNA drug discovery.

• Develop deep learning-based models for RNA structure prediction


• Analyze chemical reactivity experimental data


• Incorporate chemical reactivity experimental data into the structure prediction pipeline


• Run large-scale training on high-performance computing infrastructure


• Perform model finetuning and hyperparameter optimization


• Evaluate models on experimental data

Profile

• A PhD in computer science, computational biology, computational chemistry, applied mathematics, physics, or a related field


• Proven experience in deep learning research and development


• Publication record at top-tier AI conferences (e.g., NeurIPS, ICLR, ICML, CVPR, ICCV, ACL, etc)


• Strong experience in Python programming and solid software engineering skills


• Experience with biomolecules and/or high-performance computing is a plus


• Interest in biology, biomolecules, or genomics (prior expertise not required)


• A structured, independent, proactive and collaborative working style

We offer

• A fully funded position with an internationally competitive salary


• Professional development opportunities, including support for grant applications and participation in conferences and workshops


• Access to state-of-the‑art research infrastructure, including NSCC's high-performance computing clusters


• A dynamic, interdisciplinary, and collaborative research environment


• The position is initially offered for one year, with the possibility of renewal for up to three years

The above eligibility criteria are not exhaustive. A*STAR may include additional selection criteria based on its prevailing recruitment policies. These policies may be amended from time to time without notice. We regret that only shortlisted candidates will be notified.