Jiawei Han

Ming Zhong, Aston Zhang, Xuewei Wang et al. · meta-ai

The development and evaluation of Large Language Models (LLMs) have largely focused on individual capabilities. However, this overlooks the intersection of multiple abilities across different types of expertise that are often required for real-world tasks, which we term cross capabilities. To systematically explore this concept, we first define seven core individual capabilities and then pair them to form seven common cross capabilities, each supported by a manually constructed taxonomy. Building on these definitions, we introduce CrossEval, a benchmark comprising 1,400 human-annotated prompts, with 100 prompts for each individual and cross capability. To ensure reliable evaluation, we involve expert annotators to assess 4,200 model responses, gathering 8,400 human ratings with detailed explanations to serve as reference examples. Our findings reveal that, in both static evaluations and attempts to enhance specific abilities, current LLMs consistently exhibit the "Law of the Weakest Link," where cross-capability performance is significantly constrained by the weakest component. Specifically, across 58 cross-capability scores from 17 models, 38 scores are lower than all individual capabilities, while 20 fall between strong and weak, but closer to the weaker ability. These results highlight the under-performance of LLMs in cross-capability tasks, making the identification and improvement of the weakest capabilities a critical priority for future research to optimize performance in complex, multi-dimensional scenarios.

Dawei Li, Renliang Sun, Yue Huang et al.

Large Language Models (LLMs) as judges and LLM-based data synthesis have emerged as two fundamental LLM-driven data annotation methods in model development. While their combination significantly enhances the efficiency of model training and evaluation, little attention has been given to the potential contamination brought by this new model development paradigm. In this work, we expose preference leakage, a contamination problem in LLM-as-a-judge caused by the relatedness between the synthetic data generators and LLM-based evaluators. To study this issue, we first define three common relatednesses between the data generator LLM and the judge LLM: being the same model, having an inheritance relationship, and belonging to the same model family. Through extensive experiments, we empirically confirm the bias of judges towards their related student models caused by preference leakage across multiple LLM baselines and benchmarks. Further analysis suggests that preference leakage is a pervasive and real-world problem that is harder to detect compared to previously identified biases in LLM-as-a-judge scenarios. All of these findings imply that preference leakage is a widespread and challenging problem in the area of LLM-as-a-judge. We release all codes and data at: https://github.com/David-Li0406/Preference-Leakage.

Yanru Qu, Keyue Qiu, Yuxuan Song et al.

Generative models for structure-based drug design (SBDD) have shown promising results in recent years. Existing works mainly focus on how to generate molecules with higher binding affinity, ignoring the feasibility prerequisites for generated 3D poses and resulting in false positives. We conduct thorough studies on key factors of ill-conformational problems when applying autoregressive methods and diffusion to SBDD, including mode collapse and hybrid continuous-discrete space. In this paper, we introduce MolCRAFT, the first SBDD model that operates in the continuous parameter space, together with a novel noise reduced sampling strategy. Empirical results show that our model consistently achieves superior performance in binding affinity with more stable 3D structure, demonstrating our ability to accurately model interatomic interactions. To our best knowledge, MolCRAFT is the first to achieve reference-level Vina Scores (-6.59 kcal/mol) with comparable molecular size, outperforming other strong baselines by a wide margin (-0.84 kcal/mol). Code is available at https://github.com/AlgoMole/MolCRAFT.

Linyi Ding, Sizhe Zhou, Jinfeng Xiao et al.

Despite widespread applications of knowledge graphs (KGs) in various tasks such as question answering and intelligent conversational systems, existing KGs face two major challenges: information granularity and deficiency in timeliness. These hinder considerably the retrieval and analysis of in-context, fine-grained, and up-to-date knowledge from KGs, particularly in highly specialized themes (e.g., specialized scientific research) and rapidly evolving contexts (e.g., breaking news or disaster tracking). To tackle such challenges, we propose a theme-specific knowledge graph (i.e., ThemeKG), a KG constructed from a theme-specific corpus, and design an unsupervised framework for ThemeKG construction (named TKGCon). The framework takes raw theme-specific corpus and generates a high-quality KG that includes salient entities and relations under the theme. Specifically, we start with an entity ontology of the theme from Wikipedia, based on which we then generate candidate relations by Large Language Models (LLMs) to construct a relation ontology. To parse the documents from the theme corpus, we first map the extracted entity pairs to the ontology and retrieve the candidate relations. Finally, we incorporate the context and ontology to consolidate the relations for entity pairs. We observe that directly prompting GPT-4 for theme-specific KG leads to inaccurate entities (such as "two main types" as one entity in the query result) and unclear (such as "is", "has") or wrong relations (such as "have due to", "to start"). In contrast, by constructing the theme-specific KG step by step, our model outperforms GPT-4 and could consistently identify accurate entities and relations. Experimental results also show that our framework excels in evaluations compared with various KG construction baselines.

Bowen Jin, Jinsung Yoon, Zhen Qin et al.

Large Language Models (LLMs) have revolutionized artificial intelligence with capabilities in reasoning, coding, and communication, driving innovation across industries. Their true potential depends on effective alignment to ensure correct, trustworthy and ethical behavior, addressing challenges like misinformation, hallucinations, bias and misuse. While existing Reinforcement Learning (RL)-based alignment methods are notoriously complex, direct optimization approaches offer a simpler alternative. In this work, we introduce a novel direct optimization approach for LLM alignment by drawing on established Information Retrieval (IR) principles. We present a systematic framework that bridges LLM alignment and IR methodologies, mapping LLM generation and reward models to IR's retriever-reranker paradigm. Building on this foundation, we propose LLM Alignment as Retriever Preference Optimization (LarPO), a new alignment method that enhances overall alignment quality. Extensive experiments validate LarPO's effectiveness with 38.9 % and 13.7 % averaged improvement on AlpacaEval2 and MixEval-Hard respectively. Our work opens new avenues for advancing LLM alignment by integrating IR foundations, offering a promising direction for future research.

Carl Edwards, Chi Han, Gawon Lee et al.

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs propose can often be challenging to make, and are almost never compatible with automated synthesis approaches. To better enable the discovery of functional small molecules, LLMs need to learn a new molecular language that is more effective in predicting properties and inherently synced with automated synthesis technology. Current molecule LLMs are limited by representing molecules based on atoms. In this paper, we argue that just like tokenizing texts into meaning-bearing (sub-)word tokens instead of characters, molecules should be tokenized at the level of functional building blocks, i.e., parts of molecules that bring unique functions and serve as effective building blocks for real-world automated laboratory synthesis. This motivates us to propose mCLM, a modular Chemical-Language Model that comprises a bilingual language model that understands both natural language descriptions of functions and molecular blocks. mCLM front-loads synthesizability considerations while improving the predicted functions of molecules in a principled manner. mCLM, with only 3B parameters, achieves improvements in synthetic accessibility relative to 7 other leading generative AI methods including GPT-5. When tested on 122 out-of-distribution medicines using only building blocks/tokens that are compatible with automated modular synthesis, mCLM outperforms all baselines in property scores and synthetic accessibility. mCLM can also reason on multiple functions and iteratively self-improve to rescue drug candidates that failed late in clinical trials ("fallen angels").

Ming Zhong, Xiang Zhou, Ting-Yun Chang et al.

Large Language Models (LLMs) have catalyzed vibe coding, where users leverage LLMs to generate and iteratively refine code through natural language interactions until it passes their vibe check. Vibe check is tied to real-world human preference and goes beyond functionality: the solution should feel right, read cleanly, preserve intent, and remain correct. However, current code evaluation remains anchored to pass@k and captures only functional correctness, overlooking the non-functional instructions that users routinely apply. In this paper, we hypothesize that instruction following is the missing piece underlying vibe check that represents human preference in coding besides functional correctness. To quantify models' code instruction following capabilities with measurable signals, we present VeriCode, a taxonomy of 30 verifiable code instructions together with corresponding deterministic verifiers. We use the taxonomy to augment established evaluation suites, resulting in Vibe Checker, a testbed to assess both code instruction following and functional correctness. Upon evaluating 31 leading LLMs, we show that even the strongest models struggle to comply with multiple instructions and exhibit clear functional regression. Most importantly, a composite score of functional correctness and instruction following correlates the best with human preference, with the latter emerging as the primary differentiator on real-world programming tasks. Our work identifies core factors of the vibe check, providing a concrete path for benchmarking and developing models that better align with user preferences in coding.

Yizhu Jiao, Xuchao Zhang, Zhaoyang Wang et al.

Current Large Language Models (LLMs) excel in general reasoning yet struggle with specialized tasks requiring proprietary or domain-specific knowledge. Fine-tuning large models for every niche application is often infeasible due to black-box constraints and high computational overhead. To address this, we propose a collaborative framework that pairs a specialized weak model with a general strong model. The weak model, tailored to specific domains, produces initial drafts and background information, while the strong model leverages its advanced reasoning to refine these drafts, extending LLMs' capabilities to critical yet specialized tasks. To optimize this collaboration, we introduce a collaborative feedback to fine-tunes the weak model, which quantifies the influence of the weak model's contributions in the collaboration procedure and establishes preference pairs to guide preference tuning of the weak model. We validate our framework through experiments on three domains. We find that the collaboration significantly outperforms each model alone by leveraging complementary strengths. Moreover, aligning the weak model with the collaborative preference further enhances overall performance.