Yingheng Wang

About

I am a 4th-year PhD candidate in Computer Science at Cornell University, advised by Carla P. Gomes. I also work closely with Volodymyr Kuleshov and Christopher De Sa. I am affiliated with Cornell AI for Science Institute and AI-LEAF Institute. My research studies knowledge-driven AI with its applications to scientific discovery. I was also student researcher at Amazon Grand Challenge, AWS AI Lab, Microsoft Research, and NEC Lab America, where my research led to impactful papers and patents on computational antibody design, protein language models, time-series foundation models, and theoretical graph learning. My research has been generously supported by Cornell Presidential Life Science Fellowship.

Research Interests

My research centers on developing knowledge-driven AI methods that integrate physical and domain knowledge into modern machine learning techniques to improve their efficacy, efficiency, robustness, and interpretability. Current research topics include:

• Learning with physical knowledge: constrained learning Nature Computational Science, symmetry learning AAAI24, disentangled representations ICML23
• Learning under limited resources: self-supervised & unsupervised learning AAAI23 TheWebConf, multi-modal learning ICLR25 AI4Mat expressive and efficient neural networks TMLR24 NeurIPS23 ICML22
• Reasoning & inference with learning: reinforcement learning ICLR26 ICLR26, constrained reasoning NeurIPS25 MATH-AI AAAI26 AAAI26, probabilistic inference AAAI25
• Generative AI: large language models TMLR24 NeurIPS25 AI4Mat, diffusion & flow-based models ICML23 AAAI25 ICCV25 CV4MS, generative agents ICLR26
• Applications: scientific discovery (biology, materials, medicine, and sustainability)
• Taxonomy & Datasets & Benchmarks: genrative molecule design Nature Machine Intelligence, machine learning for materials discovery NeurIPS23, structured data augmentation IEEE Data Engineering Bulletin

Selected Publications

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Services

Area Chair: NeurIPS (AI4Science).

Conference Reviewer: ICML, NeurIPS, ICLR, AAAI, AISTATS, UAI, CVPR, ICCV, ECCV.

Journal Reviewer: IEEE Transactions on Knowledge and Data Engineering (TKDE), Bioinformatics, Journal of Biomedical Informatics (JBI), Smart Health, Acta Automatica Sinica.