PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross Docking

Recently, significant progress has been made in protein-ligand docking, especially in modern deep learning methods, and some benchmarks were proposed, e.g., PoseBench, Plinder. However, these benchmarks suffer from less practical evaluation setups (e.g., blind docking, self docking), or heavy framework that involves training, raising challenges to assess docking methods efficiently. To fill this gap, we proposed PoseX, an open-source benchmark focusing on self-docking and cross-docking, to evaluate the algorithmic advances practically and comprehensively. Specifically, first, we curate a new evaluation dataset with 718 entries for self docking and 1,312 for cross docking; second, we incorporate 22 docking methods across three methodological categories, including (1) traditional physics-based methods (e.g., Schr\"odinger Glide), (2) AI docking methods (e.g., DiffDock), (3) AI co-folding methods (e.g., AlphaFold3); third, we design a relaxation method as post-processing to minimize conformation energy and refine binding pose; fourth, we released a leaderboard to rank submitted models in real time. We draw some key insights via extensive experiments: (1) AI-based approaches have already surpassed traditional physics-based approaches in overall docking accuracy (RMSD). The longstanding generalization issues that have plagued AI molecular docking have been significantly alleviated in the latest models. (2) The stereochemical deficiencies of AI-based approaches can be greatly alleviated with post-processing relaxation. Combining AI docking methods with the enhanced relaxation method achieves the best performance to date. (3) AI co-folding methods commonly face ligand chirality issues, which cannot be resolved by relaxation. The code, curated dataset and leaderboard are released at https://github.com/CataAI/PoseX.

Toward Generalizable Evaluation in the LLM Era: A Survey Beyond Benchmarks

Large Language Models (LLMs) are advancing at an amazing speed and have become indispensable across academia, industry, and daily applications. To keep pace with the status quo, this survey probes the core challenges that the rise of LLMs poses for evaluation. We identify and analyze two pivotal transitions: (i) from task-specific to capability-based evaluation, which reorganizes benchmarks around core competencies such as knowledge, reasoning, instruction following, multi-modal understanding, and safety; and (ii) from manual to automated evaluation, encompassing dynamic dataset curation and "LLM-as-a-judge" scoring. Yet, even with these transitions, a crucial obstacle persists: the evaluation generalization issue. Bounded test sets cannot scale alongside models whose abilities grow seemingly without limit. We will dissect this issue, along with the core challenges of the above two transitions, from the perspectives of methods, datasets, evaluators, and metrics. Due to the fast evolving of this field, we will maintain a living GitHub repository (links are in each section) to crowd-source updates and corrections, and warmly invite contributors and collaborators.

Judge as A Judge: Improving the Evaluation of Retrieval-Augmented Generation through the Judge-Consistency of Large Language Models

Retrieval-Augmented Generation (RAG) has proven its effectiveness in alleviating hallucinations for Large Language Models (LLMs). However, existing automated evaluation metrics cannot fairly evaluate the outputs generated by RAG models during training and evaluation. LLM-based judgment models provide the potential to produce high-quality judgments, but they are highly sensitive to evaluation prompts, leading to inconsistencies when judging the output of RAG models. This paper introduces the Judge-Consistency (ConsJudge) method, which aims to enhance LLMs to generate more accurate evaluations for RAG models. Specifically, ConsJudge prompts LLMs to generate different judgments based on various combinations of judgment dimensions, utilize the judge-consistency to evaluate these judgments and select the accepted and rejected judgments for DPO training. Our experiments show that ConsJudge can effectively provide more accurate judgments for optimizing RAG models across various RAG models and datasets. Further analysis reveals that judgments generated by ConsJudge have a high agreement with the superior LLM. All codes are available at https://github.com/OpenBMB/ConsJudge.

RankCoT: Refining Knowledge for Retrieval-Augmented Generation through Ranking Chain-of-Thoughts

Retrieval-Augmented Generation (RAG) enhances the performance of Large Language Models (LLMs) by incorporating external knowledge. However, LLMs still encounter challenges in effectively utilizing the knowledge from retrieved documents, often being misled by irrelevant or noisy information. To address this issue, we introduce RankCoT, a knowledge refinement method that incorporates reranking signals in generating CoT-based summarization for knowledge refinement based on given query and all retrieval documents. During training, RankCoT prompts the LLM to generate Chain-of-Thought (CoT) candidates based on the query and individual documents. It then fine-tunes the LLM to directly reproduce the best CoT from these candidate outputs based on all retrieved documents, which requires LLM to filter out irrelevant documents during generating CoT-style summarization. Additionally, RankCoT incorporates a self-reflection mechanism that further refines the CoT outputs, resulting in higher-quality training data. Our experiments demonstrate the effectiveness of RankCoT, showing its superior performance over other knowledge refinement models. Further analysis reveals that RankCoT can provide shorter but effective refinement results, enabling the generator to produce more accurate answers. All code and data are available at https://github.com/NEUIR/RankCoT.

HIPPO: Enhancing the Table Understanding Capability of Large Language Models through Hybrid-Modal Preference Optimization

Tabular data contains rich structural semantics and plays a crucial role in organizing and manipulating information. To better capture these structural semantics, this paper introduces the HybrId-modal Preference oPtimizatiOn (HIPPO) model, which represents tables using both text and image, and optimizes MLLMs to effectively learn more comprehensive table information from these multiple modalities. Specifically, HIPPO samples model responses from hybrid-modal table representations and designs a modality-consistent sampling strategy to enhance response diversity and mitigate modality bias during DPO training. Experimental results on table question answering and table fact verification tasks demonstrate the effectiveness of HIPPO, achieving a 4% improvement over various table reasoning models. Further analysis reveals that HIPPO not only enhances reasoning abilities based on unimodal table representations but also facilitates the extraction of crucial and distinct semantics from different modal representations. All data and codes are available at https://github.com/NEUIR/HIPPO.

AI Explainability for Power Electronics: From a Lipschitz Continuity Perspective

Lifecycle management of power converters continues to thrive with emerging artificial intelligence (AI) solutions, yet AI mathematical explainability remains unexplored in power electronics (PE) community. The lack of theoretical rigor challenges adoption in mission-critical applications. Therefore, this letter proposes a generic framework to evaluate mathematical explainability, highlighting inference stability and training convergence from a Lipschitz continuity perspective. Inference stability governs consistent outputs under input perturbations, essential for robust real-time control and fault diagnosis. Training convergence guarantees stable learning dynamics, facilitating accurate modeling in PE contexts. Additionally, a Lipschitz-aware learning rate selection strategy is introduced to accelerate convergence while mitigating overshoots and oscillations. The feasibility of the proposed Lipschitz-oriented framework is demonstrated by validating the mathematical explainability of a state-of-the-art physics-in-architecture neural network, and substantiated through empirical case studies on dual-active-bridge converters. This letter serves as a clarion call for the PE community to embrace mathematical explainability, heralding a transformative era of trustworthy and explainable AI solutions that potentially redefine the future of power electronics.

Long Context vs. RAG for LLMs: An Evaluation and Revisits

Extending context windows (i.e., Long Context, LC) and using retrievers to selectively access relevant information (i.e., Retrieval-Augmented Generation, RAG) are the two main strategies to enable LLMs to incorporate extremely long external contexts. This paper revisits recent studies on this topic, highlighting their key insights and discrepancies. We then provide a more comprehensive evaluation by filtering out questions answerable without external context, identifying the most effective retrieval methods, and expanding the datasets. We show that LC generally outperforms RAG in question-answering benchmarks, especially for Wikipedia-based questions. Summarization-based retrieval performs comparably to LC, while chunk-based retrieval lags behind. However, RAG has advantages in dialogue-based and general question queries. These insights underscore the trade-offs between RAG and LC strategies, offering guidance for future optimization of LLMs with external knowledge sources. We also provide an in-depth discussion on this topic, highlighting the overlooked importance of context relevance in existing studies.

Physics-Informed LLM-Agent for Automated Modulation Design in Power Electronics Systems

LLM-based autonomous agents have demonstrated outstanding performance in solving complex industrial tasks. However, in the pursuit of carbon neutrality and high-performance renewable energy systems, existing AI-assisted design automation faces significant limitations in explainability, scalability, and usability. To address these challenges, we propose LP-COMDA, an LLM-based, physics-informed autonomous agent that automates the modulation design of power converters in Power Electronics Systems with minimal human supervision. Unlike traditional AI-assisted approaches, LP-COMDA contains an LLM-based planner that gathers and validates design specifications through a user-friendly chat interface. The planner then coordinates with physics-informed design and optimization tools to iteratively generate and refine modulation designs autonomously. Through the chat interface, LP-COMDA provides an explainable design process, presenting explanations and charts. Experiments show that LP-COMDA outperforms all baseline methods, achieving a 63.2% reduction in error compared to the second-best benchmark method in terms of standard mean absolute error. Furthermore, empirical studies with 20 experts conclude that design time with LP-COMDA is over 33 times faster than conventional methods, showing its significant improvement on design efficiency over the current processes.

Leveraging CORAL-Correlation Consistency Network for Semi-Supervised Left Atrium MRI Segmentation

Semi-supervised learning (SSL) has been widely used to learn from both a few labeled images and many unlabeled images to overcome the scarcity of labeled samples in medical image segmentation. Most current SSL-based segmentation methods use pixel values directly to identify similar features in labeled and unlabeled data. They usually fail to accurately capture the intricate attachment structures in the left atrium, such as the areas of inconsistent density or exhibit outward curvatures, adding to the complexity of the task. In this paper, we delve into this issue and introduce an effective solution, CORAL(Correlation-Aligned)-Correlation Consistency Network (CORN), to capture the global structure shape and local details of Left Atrium. Diverging from previous methods focused on each local pixel value, the CORAL-Correlation Consistency Module (CCM) in the CORN leverages second-order statistical information to capture global structural features by minimizing the distribution discrepancy between labeled and unlabeled samples in feature space. Yet, direct construction of features from unlabeled data frequently results in ``Sample Selection Bias'', leading to flawed supervision. We thus further propose the Dynamic Feature Pool (DFP) for the CCM, which utilizes a confidence-based filtering strategy to remove incorrectly selected features and regularize both teacher and student models by constraining the similarity matrix to be consistent. Extensive experiments on the Left Atrium dataset have shown that the proposed CORN outperforms previous state-of-the-art semi-supervised learning methods.

Building A Coding Assistant via the Retrieval-Augmented Language Model

Pretrained language models have shown strong effectiveness in code-related tasks, such as code retrieval, code generation, code summarization, and code completion tasks. In this paper, we propose COde assistaNt viA retrieval-augmeNted language model (CONAN), which aims to build a code assistant by mimicking the knowledge-seeking behaviors of humans during coding. Specifically, it consists of a code structure aware retriever (CONAN-R) and a dual-view code representation-based retrieval-augmented generation model (CONAN-G). CONAN-R pretrains CodeT5 using Code-Documentation Alignment and Masked Entity Prediction tasks to make language models code structure-aware and learn effective representations for code snippets and documentation. Then CONAN-G designs a dual-view code representation mechanism for implementing a retrieval-augmented code generation model. CONAN-G regards the code documentation descriptions as prompts, which help language models better understand the code semantics. Our experiments show that CONAN achieves convincing performance on different code generation tasks and significantly outperforms previous retrieval augmented code generation models. Our further analyses show that CONAN learns tailored representations for both code snippets and documentation by aligning code-documentation data pairs and capturing structural semantics by masking and predicting entities in the code data. Additionally, the retrieved code snippets and documentation provide necessary information from both program language and natural language to assist the code generation process. CONAN can also be used as an assistant for Large Language Models (LLMs), providing LLMs with external knowledge in shorter code document lengths to improve their effectiveness on various code tasks. It shows the ability of CONAN to extract necessary information and help filter out the noise from retrieved code documents.