Tao Tan
Publications
AgentCAT: An LLM Agent for Extracting and Analyzing Catalytic Reaction Data from Chemical Engineering Literature
This paper presents a large language model (LLM) agent named AgentCAT, which extracts and analyzes catalytic reaction data from chemical engineering papers, %and supports natural language based interactive analysis of the extracted data. AgentCAT serves as an alternative to overcome the long-standing data bottleneck in chemical engineering field, and its natural language based interactive data analysis functionality is friendly to the community. AgentCAT also presents a formal abstraction and challenge analysis of the catalytic reaction data extraction task in an artificial intelligence-friendly manner. This abstraction would help the artificial intelligence community understand this problem and in turn would attract more attention to address it. Technically, the complex catalytic process leads to complicated dependency structure in catalytic reaction data with respect to elementary reaction steps, molecular behaviors, measurement evidence, etc. This dependency structure makes it challenging to guarantee the correctness and completeness of data extraction, as well as representing them for analysis. AgentCAT addresses this challenge and it makes four folds of technical contributions: (1) a schema-governed extraction pipeline with progressive schema evolution, enabling robust data extraction from chemical engineering papers; (2) a dependency-aware reaction-network knowledge graph that links catalysts/active sites, synthesis-derived descriptors, mechanistic claims with evidence, and macroscopic outcomes, preserving process coupling and traceability; (3) a general querying module that supports natural-language exploration and visualization over the constructed graph for cross-paper analysis; (4) an evaluation on $\sim$800 peer-reviewed chemical engineering publications demonstrating the effectiveness of AgentCAT.
Model Specific Task Similarity for Vision Language Model Selection via Layer Conductance
While open sourced Vision-Language Models (VLMs) have proliferated, selecting the optimal pretrained model for a specific downstream task remains challenging. Exhaustive evaluation is often infeasible due to computational constraints and data limitations in few shot scenarios. Existing selection methods fail to fully address this: they either rely on data-intensive proxies or use symmetric textual descriptors that neglect the inherently directional and model-specific nature of transferability. To address this problem, we propose a framework that grounds model selection in the internal functional dynamics of the visual encoder. Our approach represents each task via layer wise conductance and derives a target-conditioned block importance distribution through entropy regularized alignment. Building on this, we introduce Directional Conductance Divergence (DCD), an asymmetric metric that quantifies how effectively a source task covers the target's salient functional blocks. This allows for predicting target model rankings by aggregating source task ranks without direct inference. Experimental results on 48 VLMs across 21 datasets demonstrate that our method outperforms state-of-the-art baselines, achieving a 14.7% improvement in NDCG@5 over SWAB.
Demystifying Design Choices of Reinforcement Fine-tuning: A Batched Contextual Bandit Learning Perspective
The reinforcement fine-tuning area is undergoing an explosion papers largely on optimizing design choices. Though performance gains are often claimed, inconsistent conclusions also arise from time to time, making the progress illusive. Reflecting on this illusion, we still lack principled answers to two fundamental questions: 1) what is the role of each design choice? 2) which ones are critical? This paper aims to shed light on them. The underlying challenge is that design choices are entangled together, making their contribution to learning and generalization difficult to attribute. To address this challenge, we first construct a minimalist baseline for disentangling factors: one rollout per query in each round, the outcome reward serving as the training signal without any advantage trick, and a batch size of thirty-two. This baseline connects to batched contextual bandit learning, which facilitates experimental analysis. Centering around this baseline, we design an experiment pipeline, examining the marginal gains of factors like advantage, number of rollouts, etc. Experiments on three base models and two datasets, not only reveal new understanding on the role of various design choices on learning and generalization dynamics, but also identify critical ones that deserve more effort.
Rethinking Reinforcement fine-tuning of LLMs: A Multi-armed Bandit Learning Perspective
A large number of heuristics have been proposed to optimize the reinforcement fine-tuning of LLMs. However, inconsistent claims are made from time to time, making this area elusive. Reflecting on this situation, two fundamental questions still lack a clear understanding: 1) what is the role of each optimizing choice? 2) which ones are the bottlenecks? This paper aims to shed light on them, and it faces the challenge of several entangled confounding factors in the fine-tuning process. To tackle this challenge, we propose a bottom-up experiment pipeline. The bottom layer is composed of a minimalist configuration: one training data, one rollout per round and the reward directly serve as the learning signal without advantage function design. This minimalist configuration connects to multi-armed bandit learning with extremely large discrete action space, which offers theories to corroborate the experiment findings. The up procedure of the experiment pipeline expanding the minimalist configuration layer by layer, examining the role of each design choice. Experimental results on three LLMs and two reasoning datasets not only reveal new understanding of the design choice but also yield essential insights to shape the area.