Heng Ji
Publications
MemGuard: Preventing Memory Contamination in Long-Term Memory-Augmented Large Language Models
Memory-augmented large language models extend reasoning beyond a fixed context window by maintaining long-term memory across interactions. However, existing memory systems often collapse stable user facts, episodic events, and behavioral rules into a shared space, allowing functionally distinct memories to be retrieved and used as interchangeable evidence. We identify this failure mode as heterogeneous memory contamination, where context-specific events become overgeneralized claims, or semantically relevant but functionally incompatible memories mislead generation. To this end, we introduce MemGuard, a type-aware memory framework that preserves functional memory boundaries during memory construction and retrieval. It assigns each memory an explicit functional role at write time, maintains relations across type-isolated memories, and selectively composes evidence only from necessary memory types, reducing contamination from irrelevant or functionally incompatible evidence. Across hallucination and long-horizon conversation benchmarks, MemGuard improves memory reliability by up to 28.27% while retrieving up to 5.8x fewer memory tokens than prior methods. These results suggest that reliable long-term reasoning depends on principled organization and selective use of heterogeneous memory.
MolLingo: Molecule-Native Representations for LLM-Powered Scientific Agents
We present MolLingo, a multi-agent system that emulates the reasoning process of a chemist to automate molecular design. Existing LLM-based approaches either operate as standalone generative models without access to external tools or lack the multi-agent coordination and shared memory needed for iterative, evidence-driven reasoning across the molecular design pipeline. MolLingo addresses this by coordinating a Literature Agent, a Chemist Agent, and an Orchestrator through a shared memory module, with each agent equipped with domain-specific tools. To enable effective molecular reasoning, we introduce BRICS-based Fragment Enumeration (BFE), a synthesis-aware molecular fragmentation method that decomposes molecules into chemically meaningful building blocks represented as block-based SMILES paired with common chemical names. This representation bridges molecular structure and LLM semantic space, enabling block-level reasoning and editing that is difficult with raw SMILES alone. As a case study in early-stage therapeutic design, MolLingo further grounds the Chemist Agent's reasoning in binding site geometry and residue-level protein context derived from molecular docking to optimize molecules for stronger target binding. Across four benchmarks, MolLingo consistently outperforms frontier LLMs and specialized baselines, including a fourfold docking score improvement over GPT-5.4 despite using the same underlying model, consistent drug property optimization gains across multiple LLM backbones, and state-of-the-art results on TOMG-Bench, surpassing both frontier LLMs and the RL-based optimization method RePO. Our results suggest that LLMs are already capable molecular design assistants when guided through chemically meaningful representations and biologically grounded structural context. Code is available at: https://anonymous.4open.science/status/MolLingo-7450.
Agentic Reasoning for Large Language Models
Reasoning is a fundamental cognitive process underlying inference, problem-solving, and decision-making. While large language models (LLMs) demonstrate strong reasoning capabilities in closed-world settings, they struggle in open-ended and dynamic environments. Agentic reasoning marks a paradigm shift by reframing LLMs as autonomous agents that plan, act, and learn through continual interaction. In this survey, we organize agentic reasoning along three complementary dimensions. First, we characterize environmental dynamics through three layers: foundational agentic reasoning, which establishes core single-agent capabilities including planning, tool use, and search in stable environments; self-evolving agentic reasoning, which studies how agents refine these capabilities through feedback, memory, and adaptation; and collective multi-agent reasoning, which extends intelligence to collaborative settings involving coordination, knowledge sharing, and shared goals. Across these layers, we distinguish in-context reasoning, which scales test-time interaction through structured orchestration, from post-training reasoning, which optimizes behaviors via reinforcement learning and supervised fine-tuning. We further review representative agentic reasoning frameworks across real-world applications and benchmarks, including science, robotics, healthcare, autonomous research, and mathematics. This survey synthesizes agentic reasoning methods into a unified roadmap bridging thought and action, and outlines open challenges and future directions, including personalization, long-horizon interaction, world modeling, scalable multi-agent training, and governance for real-world deployment.
Current Agents Fail to Leverage World Model as Tool for Foresight
Agents built on vision-language models increasingly face tasks that demand anticipating future states rather than relying on short-horizon reasoning. Generative world models offer a promising remedy: agents could use them as external simulators to foresee outcomes before acting. This paper empirically examines whether current agents can leverage such world models as tools to enhance their cognition. Across diverse agentic and visual question answering tasks, we observe that some agents rarely invoke simulation (fewer than 1%), frequently misuse predicted rollouts (approximately 15%), and often exhibit inconsistent or even degraded performance (up to 5%) when simulation is available or enforced. Attribution analysis further indicates that the primary bottleneck lies in the agents' capacity to decide when to simulate, how to interpret predicted outcomes, and how to integrate foresight into downstream reasoning. These findings underscore the need for mechanisms that foster calibrated, strategic interaction with world models, paving the way toward more reliable anticipatory cognition in future agent systems.