Jiatong Li

Jiatong Li, Weida Wang, Changmeng Zheng et al.

Large Language Models (LLMs) have recently shown promise in molecular discovery, yet a gap remains between their probabilistic nature over discrete sequential tokens and the rigid topological constraints of chemical space. This raises the question of whether molecular LLMs can generalize beyond the local neighborhoods induced by their sequence-based representations. To systematically investigate this question, we introduce a Molecular Perturbation framework that generates syntax-valid structural variants of training molecules under controlled Graph Edit Distance (GED) to probe the manifold regularity of molecular LLMs. Our analysis shows that even a single edit can cause substantial performance drops on common molecular tasks, revealing a narrow local trust region and fragile sensitivity to structural changes. Since similar molecules tend to exhibit similar properties, In-Context Tuning (ICT), which anchors predictions on structurally similar molecules, offers a natural way to mitigate such fragility. Our experiments also examine whether ICT confers robustness under controlled structural perturbations, and the results suggest that it can partially expand the local trust region and offer a promising direction for stabilizing molecular LLMs against structural variation.

Jiatong Li, Samuel Yeh, Sharon Li

Recurrent memory agents extend LLMs to arbitrarily long contexts by iteratively consolidating input into a fixed-size memory window. Despite their scalability, these agents exhibit a well-documented reliability problem: end-to-end performance degrades systematically as context length grows. We diagnose this failure by decomposing performance into two factors--memory capture and memory retention--and quantitatively confirm that retention is the dominant bottleneck. Retention collapses because existing designs maintain memory as a monolithic text block, forcing every update to risk overwriting previously retained content. Motivated by this diagnosis, we propose Multi-Head Recurrent Memory (MHM), a general, training-free framework that partitions memory into independent heads governed by a stage-wise select-then-update strategy. At each step, exactly one head is selected for update while the remaining heads are structurally shielded from overwriting, shifting the burden of retention from model behavior to architectural design. As a lightweight instantiation, we introduce Least-Recently-Updated MHM (MHM-LRU), which guarantees uniform head utilization with zero additional token overhead. Extensive experiments on long-context benchmarks show that MHM-LRU substantially improves both retention and end-to-end accuracy across the 100K--1M token range, where baselines degrade sharply. On RULER-HQA at 896K tokens, MHM-LRU improves the memory retention rate from less than 30% to 73.96%. These gains generalize across model families, scales, and task types, positioning architectural optimization as a practical and cost-efficient path toward reliable long-context recurrent memory.