Chao Su

Crystal Su

We study how to impose domain-consistent structure on large language models (LLMs) used for scientific reasoning and early-stage drug discovery. We present MedRule-KG, a compact knowledge-graph scaffold paired with a lightweight verifier that steers generation toward mathematically and biomedically valid outputs. The system injects curated symbolic facts into prompts and then enforces rule satisfaction with a deterministic checker. We formalize generation as constrained inference, introduce a soft guidance surrogate suitable for decoding, and perform a thorough statistical analysis with uncertainty quantification. Across 90 tasks spanning reaction feasibility, metabolic compatibility, and toxicity screening, MedRule-KG reduces violation counts by 83.2\% relative to a strong chain-of-thought baseline while improving exact match. Results remain stable under stratification and scale with dataset size, and the verifier adds negligible latency, making the approach practical for interactive design.

Crystal Su, Kuai Yu, Jingrui Zhang et al.

This work presents an ontology-integrated large language model (LLM) framework for chemical engineering that unites structured domain knowledge with generative reasoning. The proposed pipeline aligns model training and inference with the COPE ontology through a sequence of data acquisition, semantic preprocessing, information extraction, and ontology mapping steps, producing templated question-answer pairs that guide fine-tuning. A control-focused decoding stage and citation gate enforce syntactic and factual grounding by constraining outputs to ontology-linked terms, while evaluation metrics quantify both linguistic quality and ontological accuracy. Feedback and future extensions, including semantic retrieval and iterative validation, further enhance the system's interpretability and reliability. This integration of symbolic structure and neural generation provides a transparent, auditable approach for applying LLMs to process control, safety analysis, and other critical engineering contexts.

Kuai Yu, Crystal Su, Xiang Liu et al.

Extracting the true dynamical variables of a system from high-dimensional video is challenging due to distracting visual factors such as background motion, occlusions, and texture changes. We propose LyTimeT, a two-phase framework for interpretable variable extraction that learns robust and stable latent representations of dynamical systems. In Phase 1, LyTimeT employs a spatio-temporal TimeSformer-based autoencoder that uses global attention to focus on dynamically relevant regions while suppressing nuisance variation, enabling distraction-robust latent state learning and accurate long-horizon video prediction. In Phase 2, we probe the learned latent space, select the most physically meaningful dimensions using linear correlation analysis, and refine the transition dynamics with a Lyapunov-based stability regularizer to enforce contraction and reduce error accumulation during roll-outs. Experiments on five synthetic benchmarks and four real-world dynamical systems, including chaotic phenomena, show that LyTimeT achieves mutual information and intrinsic dimension estimates closest to ground truth, remains invariant under background perturbations, and delivers the lowest analytical mean squared error among CNN-based (TIDE) and transformer-only baselines. Our results demonstrate that combining spatio-temporal attention with stability constraints yields predictive models that are not only accurate but also physically interpretable.