Shashwat Sourav
Publications
The Tell-Tale Trace: Detecting Reasoning Failures in LLMs Using Chain-of-Thought Dynamics
Chain-of-thought (CoT) reasoning improves large language model (LLM) performance while also providing an observable interface to the model's reasoning process. Existing approaches that leverage verbalized CoTs to monitor reasoning correctness, however, largely evaluate the semantic correctness or consistency of individual intermediate steps, rather than how the reasoning process evolves across the trace. As a result, failures distributed across the reasoning trajectory, rather than those localized to a single incorrect step, remain comparatively underexplored. Furthermore, verbalized CoTs need not faithfully reflect the model's internal reasoning, motivating analyses that do not treat individual statements as literal accounts of internal computation. In this work, we therefore ask whether the dynamics of visible CoT can be leveraged to systematically distinguish successful from failed reasoning without assuming such semantic faithfulness. We study a range of LLMs on verifiable Boolean satisfiability tasks with variable complexity, enabling controlled comparisons near each model's capability frontier. Tagging CoT sentences by reasoning function reveals premature verification collapse on SAT problems: incorrect traces enter clause checking earlier, repeat similar operations, and finalize sooner. On UNSAT problems, models presumptuously move towards incorrect SAT conclusions, checking candidate assignments rather than deriving contradictions across constructed cases. Subsequently, a targeted proof-search prompt intervention raises Llama3-70B accuracy from 13.3% to 85%, correcting 84.6% of these errors. These results show that capability failures can manifest as distributed, task-dependent changes in the structure of visible reasoning, and that CoT dynamics agnostic to whether the verbalized trace reflects the model's internal computations can help diagnose and correct failures.
Graph-Native Reinforcement Learning Enables Traceable Scientific Hypothesis Generation through Conceptual Recombination
Accelerating materials discovery requires AI systems that can generate scientifically valid hypotheses through multi-step, domain-grounded reasoning. Standard large language models often produce fluent but weakly traceable responses to open-ended materials design problems, making it difficult to determine whether final answers are supported by coherent intermediate reasoning. We develop Graph-PRefLexOR, a family of graph-native reasoning models fine-tuned with Group Relative Policy Optimization (GRPO) to organize reasoning into explicit phases for mechanism exploration, graph construction, pattern extraction, and hypothesis synthesis. This design links neural language generation with symbolic relational structure, enabling causal connections to be constructed, inspected, and reused. On 100 open-ended questions from materials science and mechanics literature, Graph-PRefLexOR achieves 40-65% improvements over corresponding base models, with the largest gains in reasoning traceability. Embedding analyses show broader semantic exploration and approximately 2-3 times greater semantic diversity than baselines. Semantic backtracking and layer-wise hidden-state analyses further show stronger alignment between structured reasoning and final answers. Finally, test-time graph expansion reveals that additional compute primarily increases long-range conceptual recombination within a bounded semantic space, rather than simply expanding semantic coverage. These results establish graph-native reinforcement learning as a pathway toward interpretable AI systems for scientific hypothesis generation in materials design and other scientific applications.
The Compressive Knowledge Graph Hypothesis: Which Graph Facts Matter for Scientific Hypothesis Generation?
Knowledge graphs (KGs) can provide structured scientific context to language models, but it remains unclear which graph facts actually shape the generated hypotheses. We study KG-guided hypothesis generation for battery materials across Mistral-7B, Llama-3.1-70B, and Gemini 2.5 Flash. We perturb local KGs by varying density, ontology richness, topology, and control structure, and evaluate outputs with both provided-graph and fixed-reference metrics. Across models, KG utility is selective and model-dependent: graph context changes outputs, but no-KG outputs also recover substantial graph content from model priors. Compact top-k subgraphs often approximate full-KG behavior, including when claimed-outcome triples are held out. At the same time, compression is not unique to one semantic ranking rule, random and topology-based subsets can also recover much of the signal. These results support a redundancy-aware Compressive KG hypothesis: useful KG signal is often recoverable from compact, scientifically structured subgraphs rather than requiring the full local graph.