Lead optimization in drug discovery requires efficiently navigating vast chemical space through iterative cycles to enhance molecular properties while preserving structural similarity to the original lead compound. Despite recent advances, traditional optimization methods struggle with sample efficiency-achieving good optimization performance with limited oracle evaluations. Large Language Models (LLMs) provide a promising approach through their in-context learning and instruction following capabilities, which align naturally with these iterative processes. However, existing LLM-based methods fail to leverage this strength, treating each optimization step independently. To address this, we present POLO (Preference-guided multi-turn Optimization for Lead Optimization), which enables LLMs to learn from complete optimization trajectories rather than isolated steps. At its core, POLO introduces Preference-Guided Policy Optimization (PGPO), a novel reinforcement learning algorithm that extracts learning signals at two complementary levels: trajectory-level optimization reinforces successful strategies, while turn-level preference learning provides dense comparative feedback by ranking intermediate molecules within each trajectory. Through this dual-level learning from intermediate evaluation, POLO achieves superior sample efficiency by fully exploiting each costly oracle call. Extensive experiments demonstrate that POLO achieves 84% average success rate on single-property tasks (2.3x better than baselines) and 50% on multi-property tasks using only 500 oracle evaluations, significantly advancing the state-of-the-art in sample-efficient molecular optimization.

Developing and testing user interfaces (UIs) and training AI agents to interact with them are challenging due to the dynamic and diverse nature of real-world mobile environments. Existing methods often rely on cumbersome physical devices or limited static analysis of screenshots, which hinders scalable testing and the development of intelligent UI agents. We introduce UISim, a novel image-based UI simulator that offers a dynamic and interactive platform for exploring mobile phone environments purely from screen images. Our system employs a two-stage method: given an initial phone screen image and a user action, it first predicts the abstract layout of the next UI state, then synthesizes a new, visually consistent image based on this predicted layout. This approach enables the realistic simulation of UI transitions. UISim provides immediate practical benefits for UI testing, rapid prototyping, and synthetic data generation. Furthermore, its interactive capabilities pave the way for advanced applications, such as UI navigation task planning for AI agents. Our experimental results show that UISim outperforms end-to-end UI generation baselines in generating realistic and coherent subsequent UI states, highlighting its fidelity and potential to streamline UI development and enhance AI agent training.

Deploying Large Language Models (LLMs) for question answering (QA) over lengthy contexts is a significant challenge. In industrial settings, this process is often hindered by high computational costs and latency, especially when multiple questions must be answered based on the same context. In this work, we explore the capabilities of LLMs to answer multiple questions based on the same conversational context. We conduct extensive experiments and benchmark a range of both proprietary and public models on this challenging task. Our findings highlight that while strong proprietary LLMs like GPT-4o achieve the best overall performance, fine-tuned public LLMs with up to 8 billion parameters can surpass GPT-4o in accuracy, which demonstrates their potential for transparent and cost-effective deployment in real-world applications.

As large language models (LLMs) become increasingly integrated into daily life, there is growing demand for AI assistants that are not only reactive but also proactive and personalized. While recent advances have pushed forward proactivity and personalization individually, their combination remains underexplored. To bridge this gap, we introduce ProPerSim, a new task and simulation framework for developing assistants capable of making timely, personalized recommendations in realistic home scenarios. In our simulation environment, a user agent with a rich persona interacts with the assistant, providing ratings on how well each suggestion aligns with its preferences and context. The assistant's goal is to use these ratings to learn and adapt to achieve higher scores over time. Built on ProPerSim, we propose ProPerAssistant, a retrieval-augmented, preference-aligned assistant that continually learns and adapts through user feedback. Experiments across 32 diverse personas show that ProPerAssistant adapts its strategy and steadily improves user satisfaction, highlighting the promise of uniting proactivity and personalization.

Many institutions are currently grappling with teaching artificial intelligence (AI) in the face of growing demand and relevance in our world. The Computing Research Association (CRA) has conducted 32 moderated virtual roundtable discussions of 202 experts committed to improving AI education. These discussions slot into four focus areas: AI Knowledge Areas and Pedagogy, Infrastructure Challenges in AI Education, Strategies to Increase Capacity in AI Education, and AI Education for All. Roundtables were organized around institution type to consider the particular goals and resources of different AI education environments. We identified the following high-level community needs to increase capacity in AI education. A significant digital divide creates major infrastructure hurdles, especially for smaller and under-resourced institutions. These challenges manifest as a shortage of faculty with AI expertise, who also face limited time for reskilling; a lack of computational infrastructure for students and faculty to develop and test AI models; and insufficient institutional technical support. Compounding these issues is the large burden associated with updating curricula and creating new programs. To address the faculty gap, accessible and continuous professional development is crucial for faculty to learn about AI and its ethical dimensions. This support is particularly needed for under-resourced institutions and must extend to faculty both within and outside of computing programs to ensure all students have access to AI education. We have compiled and organized a list of resources that our participant experts mentioned throughout this study. These resources contribute to a frequent request heard during the roundtables: a central repository of AI education resources for institutions to freely use across higher education.

Aligning AI systems with human privacy preferences requires understanding individuals' nuanced disclosure behaviors beyond general norms. Yet eliciting such boundaries remains challenging due to the context-dependent nature of privacy decisions and the complex trade-offs involved. We present an AI-powered elicitation approach that probes individuals' privacy boundaries through a discriminative task. We conducted a between-subjects study that systematically varied communication roles and delegation conditions, resulting in 1,681 boundary specifications from 169 participants for 61 scenarios. We examined how these contextual factors and individual differences influence the boundary specification. Quantitative results show that communication roles influence individuals' acceptance of detailed and identifiable disclosure, AI delegation and individuals' need for privacy heighten sensitivity to disclosed identifiers, and AI delegation results in less consensus across individuals. Our findings highlight the importance of situating privacy preference elicitation within real-world data flows. We advocate using nuanced privacy boundaries as an alignment goal for future AI systems.

Autoregressive models have transformed protein engineering by enabling the generation of novel protein sequences beyond those found in nature. However, their sequential inference introduces significant latency, limiting their utility in high-throughput protein screening. Speculative decoding accelerates generation by employing a lightweight draft model to sample tokens, which a larger target model then verifies and refines. Yet, in protein sequence generation, draft models are typically agnostic to the structural and functional constraints of the target protein, leading to biologically implausible outputs and a shift in the likelihood distribution of generated sequences. We introduce SpecMER (Speculative Decoding via k-mer Guidance), a novel framework that incorporates biological, structural, and functional priors using k-mer motifs extracted from multiple sequence alignments. By scoring candidate sequences in parallel and selecting those most consistent with known biological patterns, SpecMER significantly improves sequence plausibility while retaining the efficiency of speculative decoding. SpecMER achieves 24-32% speedup over standard autoregressive decoding, along with higher acceptance rates and improved sequence likelihoods.

Peer review serves as a backbone of academic research, but in most AI conferences, the review quality is degrading as the number of submissions explodes. To reliably detect low-quality reviews, we define misinformed review points as either "weaknesses" in a review that contain incorrect premises, or "questions" in a review that can be already answered by the paper. We verify that 15.2% of weaknesses and 26.4% of questions are misinformed and introduce ReviewScore indicating if a review point is misinformed. To evaluate the factuality of each premise of weaknesses, we propose an automated engine that reconstructs every explicit and implicit premise from a weakness. We build a human expert-annotated ReviewScore dataset to check the ability of LLMs to automate ReviewScore evaluation. Then, we measure human-model agreements on ReviewScore using eight current state-of-the-art LLMs and verify moderate agreements. We also prove that evaluating premise-level factuality shows significantly higher agreements than evaluating weakness-level factuality. A thorough disagreement analysis further supports a potential of fully automated ReviewScore evaluation.

Multimodal Procedural Planning (MPP) aims to generate step-by-step instructions that combine text and images, with the central challenge of preserving object-state consistency across modalities while producing informative plans. Existing approaches often leverage large language models (LLMs) to refine textual steps; however, visual object-state alignment and systematic evaluation are largely underexplored. We present MMPlanner, a zero-shot MPP framework that introduces Object State Reasoning Chain-of-Thought (OSR-CoT) prompting to explicitly model object-state transitions and generate accurate multimodal plans. To assess plan quality, we design LLM-as-a-judge protocols for planning accuracy and cross-modal alignment, and further propose a visual step-reordering task to measure temporal coherence. Experiments on RECIPEPLAN and WIKIPLAN show that MMPlanner achieves state-of-the-art performance, improving textual planning by +6.8%, cross-modal alignment by +11.9%, and visual step ordering by +26.7%

Parameter-efficient fine-tuning (PEFT) methods must be resource-efficient yet handle heterogeneous reasoning transformations, and classical low-rank adaptation (LoRA) is constrained by the nominal rank $r$. Hadamard-style extensions like HiRA raise the nominal rank but couple every update to the global energy pattern of the frozen weight matrix, while ABBA trades this inductive bias for fully learned dense intermediates. To address the limitation of global modulation, we propose Block Hadamard high-Rank Adaptation (BHRA), which partitions each weight matrix and applies HiRA-style multiplicative modulation independently within every block, preserving the PEFT parameter footprint while unlocking localized rank amplification. Our empirical analyses reveal that this blockwise design maintains rich spectra across rank budgets, mitigating the collapse induced by global modulation. Across eight commonsense reasoning tasks and two arithmetic benchmarks with Llama-3.2 1B/3B, Mistral-7B, and Gemma-2 9B, BHRA consistently surpasses strong PEFT baselines under matched parameter budgets.