United States

In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making sample efficiency a key challenge for existing methods under a limited oracle budget. Trial-and-error approaches require many oracle calls, while methods that leverage external knowledge tend to reuse familiar templates and struggle on challenging objectives. A key missing piece is long-term memory that can ground decisions and provide reusable insights for future optimizations. To address this, we present MolMem (\textbf{Mol}ecular optimization with \textbf{Mem}ory), a multi-turn agentic reinforcement learning (RL) framework with a dual-memory system. Specifically, MolMem uses Static Exemplar Memory to retrieve relevant exemplars for cold-start grounding, and Evolving Skill Memory to distill successful trajectories into reusable strategies. Built on this memory-augmented formulation, we train the policy with dense step-wise rewards, turning costly rollouts into long-term knowledge that improves future optimization. Extensive experiments show that MolMem achieves 90\% success on single-property tasks (1.5$\times$ over the best baseline) and 52\% on multi-property tasks using only 500 oracle calls. Our code is available at \url{https://github.com/REAL-Lab-NU/MolMem}.

ACL 2026

MolMem: Memory-Augmented Agentic Reinforcement Learning for Sample-Efficient Molecular Optimization

It is my great pleasure and honor to welcome you to the 64th Annual Meeting of the Association for Computational Linguistics (ACL 2026), held in San Diego, California, USA, July 2–7, 2026. ACL 2026 continues our fields tradition of excellence in scholarship, innovation, and inclusivity, and I am deeply grateful to the many volunteers who have worked tirelessly to bring this event to life.

It is exciting to see the many developments in the field reflected at our conference, such as the advancement of large language models (born out of our community) into many application directions. This is not without challenges, partly due to unsolved problems, and partly due to misuse of the technology. All this is reflected well at ACL 2026. The conference also reflects that the field is not only about advancing technology, but also the science of fundamentally understanding language and how it is use by many different speaker communities. <br>
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The 64th Annual Meeting of the Association for Computational Linguistics (ACL 2026) will take place in San Diego, California, from July 2 - 7, 2026.

poster

Direct Alignment Algorithms (DAAs) such as DPO simplify RLHF by optimizing policies directly from preference pairs. However, the Bradley–Terry probability-gap objective can induce likelihood displacement and, under weak KL constraints, may even reduce the probability of preferred responses, while implicit rewards can be limited in generalizaiton. We propose Reward Alignment Optimization (RAO), a point-wise direct alignment method that uses an explicit reward model to specify exact target generation probabilities and align the policy offline towards them. Our key insight is a theoretical principle we call "prefix consistency", which links the normalization terms of prompts that share a prefix. Leveraging this property, RAO decouples target reward differentials from bias terms, prevents decreasing preferred-response probabilities, and better exploits reward information both within and across prompts. Extensive experiments on multiple base LLMs show that RAO consistently outperforms existing DAAs while enabling controllable target probability distributions.

Reward Alignment Optimization: A Direct Point-wise Alignment Approach

Can Large Language models (LLMs) accurately simulate the next web action of a specific user? While LLMs have shown promising capabilities in generating believable human behaviors, evaluating their ability to mimic real user behaviors remains an open challenge, largely due to the lack of high-quality, publicly available datasets that capture both the observable actions and the internal reasoning of an actual human user. To address this gap, we introduce OPeRA, a novel dataset of Observation, Persona, Rationale, and Action collected from real human participants during online shopping sessions. **OPeRA is the first public dataset that comprehensively captures: user personas, browser observations, fine-grained web actions, and self-reported just-in-time rationales**. We developed both an online questionnaire and a custom browser plugin to gather this dataset with high fidelity. Using OPeRA, we establish **the first benchmark to evaluate how well current LLMs can predict a specific user’s next action** and rationale with a given persona and <observation, action, rationale> history. This dataset lays the groundwork for future research into LLM agents that aim to act as personalized digital twins for human.

 OPeRA: A Dataset of Observation, Persona, Rationale, and Action for Evaluating LLMs on Human Online Shopping Behavior Simulation

Existing text-guided image editing methods primarily rely on end-to-end pixel-level inpainting paradigm. Despite its success in simple scenarios, this paradigm still significantly struggles with compositional editing tasks that require precise local control and complex multi-object spatial reasoning. This paradigm is severely limited by 1) the implicit coupling of planning and execution, 2) the lack of object-level control granularity, and 3) the reliance on unstructured, pixel-centric modeling. To address these limitations, we propose I2E, a novel "Decompose-then-Action'' paradigm that revisits image editing as an actionable interaction process within a structured environment. I2E utilizes a Decomposer to transform unstructured images into discrete, manipulable object layers and then introduces a physics-aware Vision-Language-Action Agent to parse complex instructions into a series of atomic actions via Chain-of-Thought reasoning. Further, we also construct I2E-Bench, a benchmark designed for multi-instance spatial reasoning and high-precision editing. Experimental results on I2E-Bench and multiple public benchmarks demonstrate that I2E significantly outperforms state-of-the-art methods in handling complex compositional instructions, maintaining physical plausibility, and ensuring multi-turn editing stability.

I2E: From Image Pixels to Actionable Interactive Environments for Text-Guided Image Editing

Large language models (LLMs) encode problem difficulty as an internal signal that can be linearly decoded from their residuals. Given their multilingual capabilities, we investigate whether this meta-cognitive signal is language-agnostic and how it is organized across the model’s layers by training linear probes on the AMC subset of the Easy2Hard benchmark, translated into 21 languages. We found that difficulty-related signals emerge at two distinct stages of the model internals, corresponding to shallow (early-layers) and deep (later-layers) internal representations, that exhibit functionally different behaviors. Probes trained on deep representations achieve high accuracy when evaluated on the same language but exhibit weaker cross-lingual transfer. In contrast, probes trained on shallow representations generalize better across languages, despite achieving lower within-language performance. This closely aligns with existing findings in LLM interpretability, showing that models tend to operate in an abstract conceptual space before producing language-specific outputs. Our results suggest that this two-stage organizational principle extends beyond simple semantic processing to meta-cognitive properties such as problem difficulty, highlighting an internal control signal that is not tied to surface meaning.

A Shared Geometry of Difficulty in Multilingual Language Models

Code-switching (CSW) is the act of alternating between two or more languages within a single discourse. This phenomenon is widespread in multilingual communities and increasingly prevalent online, exposing large language models (LLMs) to mixed-language inputs. We present a systematic evaluation of LLM *comprehension* under code-switching by generating linguistically grounded CSW variants of established benchmarks (Belebele, MMLU, XNLI) across five typologically diverse languages. Our contributions are: (i) a controlled pipeline for producing CSW test sets that respect linguistic constraints on code-switching; (ii) a multi-model, multi-language analysis showing that inserting non-English tokens into English consistently reduces accuracy on comprehension and reasoning benchmarks, whereas embedding English into non-English contexts often improves it; and (iii) a mitigation study contrasting in-context learning (ICL) with fine-tuning. Across model families, ICL cues yield inconsistent, and sometimes negative, effects, while fine-tuning on CSW data provides modest but reliable gains, partially recovering accuracy under CSW.

Lost in the Mix: Evaluating LLM Understanding of Code-Switched Text

Generative listwise reranking leverages global context for superior retrieval but is plagued by intrinsic position bias, where models exhibit structural sensitivity to input order independent of relevance. Existing mitigations present a dilemma: inference-time aggregation incurs prohibitive latency, while training-based methods often fail to eradicate ingrained priors, particularly in compact models. To resolve this dilemma, we propose CapCal (Content-Agnostic Probability Calibration), a training-free framework that mechanically decouples positional bias from ranking decisions. By estimating the bias distribution via content-free placeholders, CapCal rectifies output logits through an entropy-adaptive contrastive mechanism. Evaluations across 10 benchmarks confirm that CapCal achieves superior performance among training-free methods while preserving single-pass efficiency. Notably, it unlocks the latent potential of lightweight models (e.g., 0.6B), delivering absolute NDCG gains exceeding 10 points and outperforming computationally expensive data augmentation strategies.

 Learning from Emptiness: De-biasing Listwise Rerankers with Content-Agnostic Probability Calibration

Large language model (LLM) agents require long-term user memory for consistent personalization, but limited context windows hinder tracking evolving preferences over long interactions. Existing memory systems mainly rely on static, hand-crafted update rules; although reinforcement learning (RL)-based agents learn memory updates, sparse outcome rewards provide weak supervision, resulting in unstable long-horizon optimization. Drawing on memory schema theory and the functional division between prefrontal regions and hippocampus regions, we introduce MemCoE, a cognition-inspired two-stage optimization framework that learns how memory should be organized and what information to update. In the first stage, we propose Memory Guideline Induction to optimize a global guideline via contrastive feedback interpreted as textual gradients; in the second stage, Guideline-Aligned Memory Policy Optimization uses the induced guideline to define structured process rewards and performs multi-turn RL to learn a guideline-following memory evolution policy. We evaluate on three personalization memory benchmarks, covering explicit and implicit preferences as well as different sizes and noise levels, and observe consistent improvements over strong baselines with favorable robustness, transferability, and efficiency\footnote{https://github.com/Applied-Machine-Learning-Lab/ACL2026\_MemCoE}.

Learning How and What to Memorize: Cognition-Inspired Two-Stage Optimization for Evolving Memory

As large language models (LLMs) continue to advance rapidly, reliable governance tools have become critical. Publicly verifiable watermarking is particularly essential for fostering a trustworthy AI ecosystem. A central challenge persists: balancing text quality against detection robustness. Recent studies have sought to navigate this trade-off by leveraging signals from model output distributions (e.g., token-level entropy); however, their reliance on these model-specific signals presents a significant barrier to public verification, as the detection process requires access to the logits of the underlying model. We introduce STELA, a novel framework that aligns watermark strength with the linguistic degrees of freedom inherent in language. STELA dynamically modulates the signal using part-of-speech (POS) n-gram–modeled linguistic indeterminacy, weakening it in grammatically constrained contexts to preserve quality and strengthening it in contexts with greater linguistic flexibility to enhance detectability. Our detector operates without access to any model logits, thus facilitating publicly verifiable detection. Through extensive experiments on typologically diverse languages—analytic English, isolating Chinese, and agglutinative Korean—we show that STELA surpasses prior methods in detection robustness. Our code is available at https://github.com/Shinwoo-Park/stela_watermark.

A Linguistics-Aware LLM Watermarking via Syntactic Predictability

Dense retrieval has become a core technique in applications like web search and retrieval-augmented generation. Despite their empirical success, it remains unclear whether these models truly understand semantics. To address this gap, this paper conducts a systematic investigation by introducing $SURE$, a benchmark for $S$emantic $U$nderstanding in dense $RE$trieval built upon the MSMARCO, NQ, and FiQA datasets. SURE characterizes semantic understanding in dense retrieval along three dimensions: semantic precision, semantic abstraction, and semantic equivalence. We evaluate ten representative models ranging from 110M to 8B parameters, including both general-purpose and domain-specific models. Results show that current dense retrievers struggle to distinguish fine-grained semantic differences across texts with varying information density, and to recognize semantic consistency under lexical paraphrasing. Moreover, larger models do not necessarily exhibit stronger semantic understanding, and diverse training data generally enhances semantic understanding on challenging retrieval tasks.

SURE or Not? Investigating Semantic Understanding in Dense Retrieval Models

Data selection is a critical aspect of Reinforcement Learning with Verifiable Rewards (RLVR) for enhancing the reasoning capabilities of large language models (LLMs). Current data selection methods are largely heuristic-based, lacking theoretical guarantees and generalizability. This work proposes a theoretically-grounded approach using influence functions to estimate the contribution of each data point to the learning objective. To overcome the prohibitive computational cost of policy rollouts required for online influence estimation, we introduce an off-policy influence estimation method that efficiently approximates data influence using pre-collected offline trajectories. Furthermore, to manage the high-dimensional gradients of LLMs, we employ sparse random projection to reduce dimensionality and improve storage and computation efficiency. Leveraging these techniques, we develop Curriculum RL with Off-Policy Influence guidance (CROPI), a multi-stage RL framework that iteratively selects the most influential data for the current policy. Experiments on models up to 7B parameters demonstrate that CROPI significantly accelerates training. On a 1.5B model, it achieves a 2.66x step-level acceleration while using only 10% of the data per stage compared to full-dataset training. Our results highlight the substantial potential of influence-based data selection for efficient RLVR.

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