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Publications

Papers

Selected publications from our research.

2025

  1. Wadell, Alexius and Bhutani, Anoushka and Azumah, Victor and Ellis-Mohr, Austin R. and Kelly, Celia and Zhao, Hancheng and Nayak, Anuj K. and Hegazy, Kareem and Brace, Alexander and Lin, Hongyi and Emani, Murali and Vishwanath, Venkatram and Gering, Kevin and Alkan, Melisa and Gibbs, Tom and Wells, Jack and Varshney, Lav R. and Ramsundar, Bharath and Duraisamy, Karthik and Mahoney, Michael W. and Ramanathan, Arvind and Viswanathan, Venkatasubramanian Foundation Models for Discovery and Exploration in Chemical Space Preprint (2025)
  2. Gozeten, Halil Alperen and Ildiz, M. Emrullah and Zhang, Xuechen and Harutyunyan, Hrayr and Rawat, Ankit Singh and Oymak, Samet Continuous Chain of Thought Enables Parallel Exploration and Reasoning Preprint (2025)
  3. Chang, Xiangyu and Ahmed, Sk Miraj and Krishnamurthy, Srikanth V. and Guler, Basak and Swami, Ananthram and Oymak, Samet and Roy-Chowdhury, Amit K. FLASH: Federated Learning Across Simultaneous Heterogeneities Preprint (2025)
  4. Cai, Ziyang and Lee, Nayoung and Schwarzschild, Avi and Oymak, Samet and Papailiopoulos, Dimitris Extrapolation by Association: Length Generalization Transfer in Transformers Preprint (2025)
  5. Duraisamy, Karthik Active Inference AI Systems for Scientific Discovery Preprint (2025)
  6. Wadell, Alexius and Bhutani, Anoushka and Viswanathan, Venkatasubramanian Tokenization for Molecular Foundation Models Preprint (2025)
  7. Wang, Ziqi and Huang, Hongshuo and Zhao, Hancheng and Xu, Changwen and Zhu, Shang and Janssen, Jan and Viswanathan, Venkatasubramanian DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation Preprint (2025)
  8. Li, Yingcong and Chang, Xiangyu and Kara, Muti and Liu, Xiaofeng and Roy-Chowdhury, Amit and Oymak, Samet When and How Unlabeled Data Provably Improve In-Context Learning Preprint (2025)
  9. Sharma, Vansh and Raman, Venkat Steering Conceptual Bias via Transformer Latent-Subspace Activation Preprint (2025)
  10. Zhuang, Yilin and Duraisamy, Karthik LaDCast: A Latent Diffusion Model for Medium-Range Ensemble Weather Forecasting Preprint (2025)
  11. Xu, Changwen and Zhu, Shang and Viswanathan, Venkatasubramanian CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation Learning Preprint (2025)
  12. Zhang, Xuechen and Huang, Zijian and Li, Yingcong and Ni, Chenshun and Chen, Jiasi and Oymak, Samet BREAD: Branched Rollouts from Expert Anchors Bridge SFT & RL for Reasoning Preprint (2025)
  13. Wu, Diyuan and Shevchenko, Aleksandr and Oymak, Samet and Mondelli, Marco Attention with Trained Embeddings Provably Selects Important Tokens Preprint (2025)
  14. Lim, Jasmin Y. and Pylorof, Dimitrios and Garcia, Humberto E. and Duraisamy, Karthik A Digital Twin Framework for Generation-IV Reactors with Reinforcement Learning-Enabled Health-Aware Supervisory Control Preprint (2025)
  15. Wadell, Alexius and Bhutani, Anoushka and Viswanathan, Venkatasubramanian Scaling Foundation Models for Molecular Chemistry Preprint (2025)
  16. Gozeten, Halil Alperen and Ildiz, M. Emrullah and Zhang, Xuechen and Soltanolkotabi, Mahdi and Mondelli, Marco and Oymak, Samet Test-Time Training Provably Improves Transformers as In-context Learners Preprint (2025)
  17. Chang, Xiangyu and Li, Yingcong and Kara, Muti and Oymak, Samet and Roy-Chowdhury, Amit K. Provable Benefits of Task-Specific Prompts for In-context Learning Preprint (2025)
  18. Zhuang, Yilin and Cheng, Sibo and Duraisamy, Karthik Spatially-Aware Diffusion Models with Cross-Attention for Global Field Reconstruction with Sparse Observations Computer Methods in Applied Mechanics and Engineering (2025)
  19. Chang, Xiangyu and Niloy, Fahim Faisal and Ahmed, Sk Miraj and Krishnamurthy, Srikanth V. and Guler, Basak and Swami, Ananthram and Oymak, Samet and Roy-Chowdhury, Amit AdMiT: Adaptive Multi-Source Tuning in Dynamic Environments Preprint (2025)

2024

  1. Madhavan, Varun and Sebastian, Amal S. and Ramsundar, Bharath and Viswanathan, Venkatasubramanian Self-Supervised Pretraining for Partial Differential Equations Preprint (2024)
  2. Sharma, Vansh and Raman, Venkat A Reliable Knowledge Processing Framework for Combustion Science Using Foundation Models Energy and AI (2024)

2023

  1. Barwey, Shivam and Shankar, Varun and Viswanathan, Venkatasubramanian and Maulik, Romit Multiscale Graph Neural Network Autoencoders for Interpretable Scientific Machine Learning Journal of Computational Physics (2023)