University of Illinois Urbana-Champaign
Abstract: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.
Abstract: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.
Abstract:Understanding what a user believes and intends is central to building effective agent assistants. This ability is often evaluated through Theory-of-Mind (ToM) tasks, where success requires reasoning from the user's perspective. However, many existing approaches address ToM with complex pipelines that model behavior indirectly, without explicitly reconstructing the user's mental state. This misses the core structure of the problem: users act based on their beliefs, which are updated through observations of the environment; beliefs and intentions jointly determine actions, which in turn change the environment; and social reasoning often requires nested beliefs about what others believe or intend. We propose UserHarness, a simple framework that reframes ToM reasoning as explicit user-mind reconstruction. UserHarness decomposes the user's mental state, its relation to the external environment, and the actions that follow from it, enabling agents to track what the user observes, believes, intends, and does. Across five benchmarks, UserHarness reaches up to 95.94% macro accuracy, improving over existing inference methods by more than 15% relative and over the strongest prompt-only harness by about 20% relative. These results suggest that robust user understanding requires reasoning from the roots of the user's mind, positioning user harnessing as a promising foundation for more adaptive future assistants.
Abstract:Large multimodal models (LMMs) have rapidly advanced in perception and reasoning; however, it remains unclear whether these capabilities generalize to discovering visually grounded solutions in open-ended environments, beyond pattern recognition. In such settings, intelligence requires more than answering well-posed questions: it involves identifying how elements in a scene can be repurposed in non-obvious yet physically feasible ways. This form of creative problem-solving is central to human intelligence, but remains largely untested in current benchmarks. To evaluate this ability, we introduce MM-CreativityBench, a benchmark for affordance-grounded creative tool use in visually rich, physically constrained environments. Each instance presents a scenario image with structured views of candidate entities and their parts, enabling fine-grained, interactive evaluation of how models iteratively inspect the scene, identify relevant affordances, and compose visually and physically grounded solutions. Our experiments show that current LMMs often fall short, not due to lack of generative capability, but because they do not sustain grounded exploration. Models often overlook relevant entities, under-examine critical parts, or hallucinate attributes not grounded in the image. Motivated by this failure mode, we propose affordance-grounded alignment, which casts creative tool use as a preference learning problem. Using Direct Preference Optimization, we encourage models to prefer attribute-affordance reasoning grounded in visual evidence over hallucinated alternatives. In addition, we incorporate supervision derived from an affordance knowledge base to guide broader entity exploration and multi-turn planning. Our results show consistent gains in selecting the correct entities and parts, while substantially reducing hallucination and grounding-related errors.
Abstract:Autonomous agents are moving from tools into a layer of social infrastructure: they browse, purchase, deploy software, manage systems, and increasingly interact with one another. As these systems scale, the bottleneck shifts away from raw model capability toward coordination. Agents need to form reliable relationships, organize multi-agent work, exchange value, support an AI economy, and stay safe and accountable under real-world oversight. This paper introduces the Foundation Protocol (FP), a graph-first coordination layer for an emerging human-AI society. FP unifies heterogeneous entities, including agents, tools, resources, humans, institutions, and organizations, and supports native multi-party organization and event-based collaboration. It also provides economic primitives for metering, receipts, and settlement, and treats policy, provenance, and audit as first-class concerns. FP is designed to wrap and bridge existing protocols rather than replace them, enabling incremental adoption while reducing integration and governance overhead. The aim is to keep autonomous agency composable while keeping accountability non-negotiable, so that coordination itself can become shared infrastructure for a human-AI society that is open, pluralistic, and governable.
Abstract:Measuring the creativity of large language models (LLMs) is essential for designing methods that can improve creativity and for enhancing our scientific understanding of this ability. To accomplish this, it has become common in recent years to administer tests of human creativity to LLMs. Although these tests provide a convenient and fully automated way to score "creativity," their validity as measures of machine creativity has not been established, and these tests already have limited validity as predictors of human creativity. To address this problem, we conduct the first large-scale, systematic study assessing the effectiveness of human creativity tests for predicting the creative achievement of LLMs across three target constructs: creative writing, divergent thinking, and scientific ideation. We find that the Divergent Association Task (DAT) and the Conditional DAT are the best predictors of creative writing and divergent thinking, respectively, but that test effectiveness varies significantly by construct, and no single test predicts all constructs well. Moreover, contrary to popular belief, no existing test reliably predicts scientific ideation ability. Motivated by this problem, we introduce the Divergent Remote Association Test (DRAT), a vocabulary-space test that assesses both convergent and divergent thinking in a single instrument. The DRAT is the first and only creativity test for LLMs that is a significant predictor of scientific ideation ability, demonstrating robustness across major design choices. Furthermore, the performance gain of the DRAT is not recoverable from any linear combination of the Divergent Association Task and the Remote Associates Test, indicating that assessing divergent and convergent thinking in the same test is essential to reliably predicting scientific ideation ability.
Abstract:Large language models (LLMs) achieve high accuracy in medical diagnosis when all clinical information is provided in a single turn, yet how they behave under multi-turn evidence accumulation closer to real clinical reasoning remains unexplored. We introduce MINT (Medical Incremental N-Turn Benchmark), a high-fidelity, multi-turn medical diagnosis benchmark comprising 1,035 cases with clinically labeled evidence shards, controlled turn granularity, and information-preserving decomposition. Through systematic evaluation of 11 LLMs on MINT, we uncover three persistent behavioral patterns that significantly impact diagnostic decisions: (1) intent to answer, models rush to answer before sufficient evidence has been observed, with over 55% of answers committed within the first two turns; (2) self-correction, incorrect-to-correct answer revisions occur at up to 10.6 times the rate of correct-to-incorrect flips, revealing a latent capacity for self-correction that premature commitment forecloses; and (3) strong lures, clinically salient information such as laboratory results trigger premature answering even when models are explicitly instructed to wait. We translate these findings into clinically actionable guidance: deferring the diagnostic question to later turns reduces premature answering and improves accuracy at the first point of commitment by up to 62.6%, while reserving salient clinical evidence for later turns prevents a catastrophic accuracy drop of up to 23.3% caused by premature commitment. Our work provides both a controlled evaluation framework and concrete recommendations for improving the reliability of LLMs in multi-turn medical diagnosis.
Abstract:Large language models (LLMs) are increasingly used to assist ideation in research, but evaluating the quality of LLM-generated research proposals remains difficult: novelty and soundness are hard to measure automatically, and large-scale human evaluation is costly. We propose a verifiable alternative by reframing proposal generation as a time-sliced scientific forecasting problem. Given a research question and inspiring papers available before a cutoff time, the model generates a structured proposal and is evaluated by whether it anticipates research directions that appear in papers published after the time. We operationalize this objective with the Future Alignment Score (FAS), computed via retrieval and LLM-based semantic scoring against a held-out future corpus. To train models, we build a time-consistent dataset of 17,771 papers from targets and their pre-cutoff citations, and synthesize reasoning traces that teach gap identification and inspiration borrowing. Across Llama-3.1 and Qwen2.5 models, future-aligned tuning improves future alignment over unaligned baselines (up to +10.6% overall FAS), and domain-expert human evaluation corroborates improved proposal quality. Finally, we demonstrate practical impact by implementing two model-generated proposals with a code agent, obtaining 4.17% accuracy gain on MATH from a new prompting strategy and consistent improvements for a novel model-merging method.
Abstract:Large Reasoning Models (LRMs) exhibit backtracking and self-verification mechanisms that enable them to revise intermediate steps and reach correct solutions, yielding strong performance on complex logical benchmarks. We hypothesize that such behaviors are beneficial only when the model has sufficiently strong "critique" ability to detect its own mistakes. This work systematically investigates how current LRMs recover from errors by inserting arithmetic mistakes in their intermediate reasoning steps. Notably, we discover a peculiar yet important phenomenon: despite the error propagating through the chain-of-thought (CoT), resulting in an incorrect intermediate conclusion, the model still reaches the correct final answer. This recovery implies that the model must possess an internal mechanism to detect errors and trigger self-correction, which we refer to as the hidden critique ability. Building on feature space analysis, we identify a highly interpretable critique vector representing this behavior. Extensive experiments across multiple model scales and families demonstrate that steering latent representations with this vector improves the model's error detection capability and enhances the performance of test-time scaling at no extra training cost. Our findings provide a valuable understanding of LRMs' critique behavior, suggesting a promising direction to control and improve their self-verification mechanism. Our code is available at https://github.com/mail-research/lrm-critique-vectors.
Abstract:General-purpose computer-use agents have shown impressive performance across diverse digital environments. However, our new benchmark, OSExpert-Eval, indicates they remain far less helpful than human experts. Although inference-time scaling enables adaptation, these agents complete complex tasks inefficiently with degraded performance, transfer poorly to unseen UIs, and struggle with fine-grained action sequences. To solve the problem, we introduce a GUI-based depth-first search (GUI-DFS) exploration algorithm to comprehensively explore and verify an environment's unit functions. The agent then exploits compositionality between unit skills to self-construct a curriculum for composite tasks. To support fine-grained actions, we curate a database of action primitives for agents to discover during exploration; these are saved as a skill set once the exploration is complete. We use the learned skills to improve the agent's performance and efficiency by (1) enriching agents with ready-to-use procedural knowledge, allowing them to plan only once for long trajectories and generate accurate actions, and (2) enabling them to end inference-time scaling earlier by realizing their boundary of capabilities. Extensive experiments show that our environment-learned agent takes a meaningful step toward expert-level computer use, achieving a around 20 percent performance gain on OSExpert-Eval and closing the efficiency gap to humans by around 80 percent