Blue Whale Lab@NUS

Stars & Oceans 星辰和大海

Vision and Mission

The Blue Whale Lab is founded by Prof. Yatao Bian. He is passionate about the potential of AI to address some of the most pressing challenges in science and society, and is eager to collaborate with like-minded individuals to achieve this vision.

Research Focus

Our research centers on AI capability-driven basic research, structured along two deeply interconnected and synergistic lines of inquiry:

- Sci4AI: Advancing AI with Science. AI’s progress has long been nurtured by scientific disciplines—for example, the Boltzmann machine rooted in statistical physics, motivated by the Maximum Entropy Principle. We are dedicated to developing principled AI methodologies grounded in fundamental mathematical and scientific theories, aiming to push the frontiers of AI capabilities. One example is our work on Energy Based Games, where we apply the Maximum Entropy Principle to game-theoretic valuations (such as the classical Shapley value). By deriving a new class of valuation methods, this work provides a principled interpretation framework for AI models. Recently, by applying the Minimum Entropy Principle, we have proposed the first unsupervised approach EMPO for eliciting LLM (DeepSeek R1-Zero-like) reasoning capabilities.

- AI4Sci: Advancing Science with AI. We are committed to leveraging AI’s transformative potential to accelerate discovery and address critical challenges in science and society. Our work focuses on developing AI4Sci toolkits that are not only highly accurate and robust but also increasingly endowed with advanced reasoning capabilities, enabling new modes of scientific inquiry. For instance, we have developed one of the first self-supervised graph transformers for molecular representation learning: GROVER. Recently, we have lifted this into the molecule-language regime with HIGHT, which shows great potential for chemical reasoning in natural language.