NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

Reinforced Lifelong Editing for Language Models

Large language models (LLMs) acquire information from pre-training corpora, but their stored knowledge can become inaccurate or outdated over time. Model editing addresses this challenge by modifying model parameters without retraining, and prevalent approaches leverage hypernetworks to generate these parameter updates. However, they face significant challenges in lifelong editing due to their incompatibility with LLM parameters that dynamically change during the editing process. To address this, we observed that hypernetwork-based lifelong editing aligns with reinforcement learning modeling and proposed RLEdit, an RL-based editing method. By treating editing losses as rewards and optimizing hypernetwork parameters at the full knowledge sequence level, we enable it to precisely capture LLM changes and generate appropriate parameter updates. Our extensive empirical evaluation across several LLMs demonstrates that RLEdit outperforms existing methods in lifelong editing with superior effectiveness and efficiency, achieving a 59.24% improvement while requiring only 2.11% of the time compared to most approaches. Our code is available at: https://github.com/zhrli324/RLEdit.

AnyEdit: Edit Any Knowledge Encoded in Language Models

Large language models (LLMs) often produce incorrect or outdated information, necessitating efficient and precise knowledge updates. Current model editing methods, however, struggle with long-form knowledge in diverse formats, such as poetry, code snippets, and mathematical derivations. These limitations arise from their reliance on editing a single token's hidden state, a limitation we term "efficacy barrier". To solve this, we propose AnyEdit, a new autoregressive editing paradigm. It decomposes long-form knowledge into sequential chunks and iteratively edits the key token in each chunk, ensuring consistent and accurate outputs. Theoretically, we ground AnyEdit in the Chain Rule of Mutual Information, showing its ability to update any knowledge within LLMs. Empirically, it outperforms strong baselines by 21.5% on benchmarks including UnKEBench, AKEW, and our new EditEverything dataset for long-form diverse-formatted knowledge. Additionally, AnyEdit serves as a plug-and-play framework, enabling current editing methods to update knowledge with arbitrary length and format, significantly advancing the scope and practicality of LLM knowledge editing.

Multi-agent Architecture Search via Agentic Supernet

Large Language Model (LLM)-empowered multi-agent systems extend the cognitive boundaries of individual agents through disciplined collaboration and interaction, while constructing these systems often requires labor-intensive manual designs. Despite the availability of methods to automate the design of agentic workflows, they typically seek to identify a static, complex, one-size-fits-all system, which, however, fails to dynamically allocate inference resources based on the difficulty and domain of each query. To address this challenge, we shift away from the pursuit of a monolithic agentic system, instead optimizing the \textbf{agentic supernet}, a probabilistic and continuous distribution of agentic architectures. We introduce MaAS, an automated framework that samples query-dependent agentic systems from the supernet, delivering high-quality solutions and tailored resource allocation (\textit{e.g.}, LLM calls, tool calls, token cost). Comprehensive evaluation across six benchmarks demonstrates that MaAS \textbf{(I)} requires only $6\sim45\%$ of the inference costs of existing handcrafted or automated multi-agent systems, \textbf{(II)} surpasses them by $0.54\%\sim11.82\%$, and \textbf{(III)} enjoys superior cross-dataset and cross-LLM-backbone transferability.

DAMO: Data- and Model-aware Alignment of Multi-modal LLMs

Direct Preference Optimization (DPO) has shown effectiveness in aligning multi-modal large language models (MLLM) with human preferences. However, existing methods exhibit an imbalanced responsiveness to the data of varying hardness, tending to overfit on the easy-to-distinguish data while underfitting on the hard-to-distinguish data. In this paper, we propose Data- and Model-aware DPO (DAMO) to dynamically adjust the optimization process from two key aspects: (1) a data-aware strategy that incorporates data hardness, and (2) a model-aware strategy that integrates real-time model responses. By combining the two strategies, DAMO enables the model to effectively adapt to data with varying levels of hardness. Extensive experiments on five benchmarks demonstrate that DAMO not only significantly enhances the trustworthiness, but also improves the effectiveness over general tasks. For instance, on the Object HalBench, our DAMO-7B reduces response-level and mentioned-level hallucination by 90.0% and 95.3%, respectively, surpassing the performance of GPT-4V.

LLM-Virus: Evolutionary Jailbreak Attack on Large Language Models

While safety-aligned large language models (LLMs) are increasingly used as the cornerstone for powerful systems such as multi-agent frameworks to solve complex real-world problems, they still suffer from potential adversarial queries, such as jailbreak attacks, which attempt to induce harmful content. Researching attack methods allows us to better understand the limitations of LLM and make trade-offs between helpfulness and safety. However, existing jailbreak attacks are primarily based on opaque optimization techniques (e.g. token-level gradient descent) and heuristic search methods like LLM refinement, which fall short in terms of transparency, transferability, and computational cost. In light of these limitations, we draw inspiration from the evolution and infection processes of biological viruses and propose LLM-Virus, a jailbreak attack method based on evolutionary algorithm, termed evolutionary jailbreak. LLM-Virus treats jailbreak attacks as both an evolutionary and transfer learning problem, utilizing LLMs as heuristic evolutionary operators to ensure high attack efficiency, transferability, and low time cost. Our experimental results on multiple safety benchmarks show that LLM-Virus achieves competitive or even superior performance compared to existing attack methods.

Cracking the Code of Hallucination in LVLMs with Vision-aware Head Divergence

Large vision-language models (LVLMs) have made substantial progress in integrating large language models (LLMs) with visual inputs, enabling advanced multimodal reasoning. Despite their success, a persistent challenge is hallucination-where generated text fails to accurately reflect visual content-undermining both accuracy and reliability. Existing methods focus on alignment training or decoding refinements but primarily address symptoms at the generation stage without probing the underlying causes. In this work, we investigate the internal mechanisms driving hallucination in LVLMs, with an emphasis on the multi-head attention module. Specifically, we introduce Vision-aware Head Divergence (VHD), a metric that quantifies the sensitivity of attention head outputs to visual context. Based on this, our findings reveal the presence of vision-aware attention heads that are more attuned to visual information; however, the model's overreliance on its prior language patterns is closely related to hallucinations. Building on these insights, we propose Vision-aware Head Reinforcement (VHR), a training-free approach to mitigate hallucination by enhancing the role of vision-aware attention heads. Extensive experiments demonstrate that our method achieves superior performance compared to state-of-the-art approaches in mitigating hallucinations, while maintaining high efficiency with negligible additional time overhead.

Context-DPO: Aligning Language Models for Context-Faithfulness

Reliable responses from large language models (LLMs) require adherence to user instructions and retrieved information. While alignment techniques help LLMs align with human intentions and values, improving context-faithfulness through alignment remains underexplored. To address this, we propose $\textbf{Context-DPO}$, the first alignment method specifically designed to enhance LLMs' context-faithfulness. We introduce $\textbf{ConFiQA}$, a benchmark that simulates Retrieval-Augmented Generation (RAG) scenarios with knowledge conflicts to evaluate context-faithfulness. By leveraging faithful and stubborn responses to questions with provided context from ConFiQA, our Context-DPO aligns LLMs through direct preference optimization. Extensive experiments demonstrate that our Context-DPO significantly improves context-faithfulness, achieving 35% to 280% improvements on popular open-source models. Further analysis demonstrates that Context-DPO preserves LLMs' generative capabilities while providing interpretable insights into context utilization. Our code and data are released at https://github.com/byronBBL/Context-DPO

Optimizing Multispectral Object Detection: A Bag of Tricks and Comprehensive Benchmarks

Multispectral object detection, utilizing RGB and TIR (thermal infrared) modalities, is widely recognized as a challenging task. It requires not only the effective extraction of features from both modalities and robust fusion strategies, but also the ability to address issues such as spectral discrepancies, spatial misalignment, and environmental dependencies between RGB and TIR images. These challenges significantly hinder the generalization of multispectral detection systems across diverse scenarios. Although numerous studies have attempted to overcome these limitations, it remains difficult to clearly distinguish the performance gains of multispectral detection systems from the impact of these "optimization techniques". Worse still, despite the rapid emergence of high-performing single-modality detection models, there is still a lack of specialized training techniques that can effectively adapt these models for multispectral detection tasks. The absence of a standardized benchmark with fair and consistent experimental setups also poses a significant barrier to evaluating the effectiveness of new approaches. To this end, we propose the first fair and reproducible benchmark specifically designed to evaluate the training "techniques", which systematically classifies existing multispectral object detection methods, investigates their sensitivity to hyper-parameters, and standardizes the core configurations. A comprehensive evaluation is conducted across multiple representative multispectral object detection datasets, utilizing various backbone networks and detection frameworks. Additionally, we introduce an efficient and easily deployable multispectral object detection framework that can seamlessly optimize high-performing single-modality models into dual-modality models, integrating our advanced training techniques.

On the Role of Attention Heads in Large Language Model Safety

Large language models (LLMs) achieve state-of-the-art performance on multiple language tasks, yet their safety guardrails can be circumvented, leading to harmful generations. In light of this, recent research on safety mechanisms has emerged, revealing that when safety representations or component are suppressed, the safety capability of LLMs are compromised. However, existing research tends to overlook the safety impact of multi-head attention mechanisms, despite their crucial role in various model functionalities. Hence, in this paper, we aim to explore the connection between standard attention mechanisms and safety capability to fill this gap in the safety-related mechanistic interpretability. We propose a novel metric which tailored for multi-head attention, the Safety Head ImPortant Score (Ships), to assess the individual heads' contributions to model safety. Based on this, we generalize Ships to the dataset level and further introduce the Safety Attention Head AttRibution Algorithm (Sahara) to attribute the critical safety attention heads inside the model. Our findings show that the special attention head has a significant impact on safety. Ablating a single safety head allows aligned model (e.g., Llama-2-7b-chat) to respond to 16 times more harmful queries, while only modifying 0.006% of the parameters, in contrast to the ~ 5% modification required in previous studies. More importantly, we demonstrate that attention heads primarily function as feature extractors for safety and models fine-tuned from the same base model exhibit overlapping safety heads through comprehensive experiments. Together, our attribution approach and findings provide a novel perspective for unpacking the black box of safety mechanisms within large models.