The AI for Drug Discovery: Bridging the Translation Gap (AI4DD) workshop will be held in conjunction with the 40th Conference on Neural Information Processing Systems (NeurIPS 2026) in Sydney, Australia. The workshop aims to bring together machine learning researchers, computational chemists, structural biologists, experimental scientists, and industry practitioners to address one of the most pressing challenges in AI-driven drug discovery: translating advances from benchmark performance into real-world therapeutic impact.
Recent breakthroughs in deep learning, foundation models, generative modelling, structure prediction, and scientific agents have demonstrated significant promise across drug discovery tasks, including molecular property prediction, biomolecular interaction modelling, protein and ligand design, and experimental prioritisation. However, strong performance on curated benchmarks often does not translate to prospective experiments, new targets, evolving chemical series, or real-world operational constraints. The workshop will explore how AI systems can become more reliable, interpretable, experimentally actionable, and ultimately translatable into therapeutic development.
Topics
Submissions may include original research, recently published studies, or work-in-progress on AI for drug discovery, covering, but not limited to, the following topics:
- From Benchmarks to Closed-Loop Translation
- Learning under Scarce, Biased, and Shifting Data
- Scientific Reasoning and AI Co-Scientists
- Trustworthy and Decision-Aware AI
- Multi-Objective and Resource-Constrained Discovery
Format of Workshop
The workshop aims to foster engagement between AI researchers and domain scientists through:
- Invited keynote talks from academia and industry
- Research paper presentations
- Discussions on challenges and opportunities in translational drug discovery
- Networking and interdisciplinary collaboration opportunities
Submission Requirements
Papers must adhere to the NeurIPS 2026 formatting requirements. Submissions may be made as full papers (up to 5 pages) or short papers (up to 2 pages), excluding references and appendices, and will undergo double-blind review through OpenReview. Authors should use the NeurIPS 2026 LaTeX template, with the footnote amended to “Submitted to the AI for Drug Discovery Workshop (NeurIPS 2026).” The NeurIPS checklist is not required.
Important Dates
Submission Deadline: 29 August 2026
Reviews Due: 16 September 2026
Meta-review: 23 September 2026
Acceptance Notification: 29 September 2026
Camera-ready Materials: 29 October 2026
Organising Committee
- Prof Ivor Tsang, Director, A*STAR CFAR
- Dr Yao Yinghua, Scientist, A*STAR CFAR
Advisory & Extended Committee
- Prof Ong Yew Soon, Advisor, A*STAR CFAR
- Mr Andrea Zerio, PhD Student, A*STAR CFAR
Contact
For submission-related issues, please contact ai4dd-organizer@googlegroups.com
For all other inquiries, please contact ai4dd-workshop@googlegroups.com
More on the workshop here.