Recent advancements in Large Reasoning Models (LRMs), such as OpenAI's o1/o3 and DeepSeek-R1, have demonstrated remarkable performance in specialized reasoning tasks through human-like deliberative thinking and long chain-of-thought reasoning. However, our systematic evaluation across various model families (DeepSeek, Qwen, and LLaMA) and scales (7B to 671B) reveals that acquiring these deliberative reasoning capabilities significantly reduces the foundational capabilities of LRMs, including notable declines in helpfulness and harmlessness, alongside substantially increased inference costs. Importantly, we demonstrate that adaptive reasoning -- employing modes like Zero-Thinking, Less-Thinking, and Summary-Thinking -- can effectively alleviate these drawbacks. Our empirical insights underline the critical need for developing more versatile LRMs capable of dynamically allocating inference-time compute according to specific task characteristics.

Multimodal contrastive learning (MCL) advances in aligning different modalities and generating multimodal representations in a joint space. By leveraging contrastive learning across diverse modalities, large-scale multimodal data enhances representational quality. However, a critical yet often overlooked challenge remains: multimodal data is rarely collected in a single process, and training from scratch is computationally expensive. Instead, emergent multimodal data can be used to optimize existing models gradually, \textit{i.e.}, models are trained on a sequence of modality pair data. We define this problem as Continual Multimodal Contrastive Learning (CMCL), an underexplored yet crucial research direction at the intersection of multimodal and continual learning. In this paper, we formulate CMCL through two specialized principles of stability and plasticity. We theoretically derive a novel optimization-based method, which projects updated gradients from dual sides onto subspaces where any gradient is prevented from interfering with the previously learned knowledge. Two upper bounds provide theoretical insights on both stability and plasticity in our solution. Beyond our theoretical contributions, we conduct experiments on multiple datasets by comparing our method against advanced continual learning baselines. The empirical results further support our claims and demonstrate the efficacy of our method. The code will be publicly available.

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of different shapes while maintaining SE(3) equivariance for 3D coordinates. To achieve this, existing approaches typically maintain separate latent spaces for invariant and equivariant modalities, reducing efficiency in both training and sampling. In this work, we propose \textbf{U}nified Variational \textbf{A}uto-\textbf{E}ncoder for \textbf{3D} Molecular Latent Diffusion Modeling (\textbf{UAE-3D}), a multi-modal VAE that compresses 3D molecules into latent sequences from a unified latent space, while maintaining near-zero reconstruction error. This unified latent space eliminates the complexities of handling multi-modality and equivariance when performing latent diffusion modeling. We demonstrate this by employing the Diffusion Transformer--a general-purpose diffusion model without any molecular inductive bias--for latent generation. Extensive experiments on GEOM-Drugs and QM9 datasets demonstrate that our method significantly establishes new benchmarks in both \textit{de novo} and conditional 3D molecule generation, achieving leading efficiency and quality.

Text-to-Image (T2I) diffusion models (DM) have garnered widespread adoption due to their capability in generating high-fidelity outputs and accessibility to anyone able to put imagination into words. However, DMs are often predisposed to generate unappealing outputs, much like the random images on the internet they were trained on. Existing approaches to address this are founded on the implicit premise that visual aesthetics is universal, which is limiting. Aesthetics in the T2I context should be about personalization and we propose the novel task of aesthetics alignment which seeks to align user-specified aesthetics with the T2I generation output. Inspired by how artworks provide an invaluable perspective to approach aesthetics, we codify visual aesthetics using the compositional framework artists employ, known as the Principles of Art (PoA). To facilitate this study, we introduce CompArt, a large-scale compositional art dataset building on top of WikiArt with PoA analysis annotated by a capable Multimodal LLM. Leveraging the expressive power of LLMs and training a lightweight and transferrable adapter, we demonstrate that T2I DMs can effectively offer 10 compositional controls through user-specified PoA conditions. Additionally, we design an appropriate evaluation framework to assess the efficacy of our approach.

Personalized text generation aims to infer users' writing style preferences from their historical texts and generate outputs that faithfully reflect these stylistic characteristics. Existing solutions primarily adopt two paradigms: retrieval-augmented generation (RAG) and parameter-efficient fine-tuning (PEFT). While these approaches have advanced the field, they suffer from two critical limitations: (1) the entanglement of content semantics and stylistic patterns in historical texts impedes accurate modeling of user-specific writing preferences; and (2) scalability challenges arising from both RAG's inference latency by retrieval operations and PEFT's parameter storage requirements for per user model. To overcome these limitations, we propose StyleVector, a training-free framework that disentangles and represents personalized writing style as a vector in LLM's activation space, enabling style-steered generation during inference without requiring costly retrieval or parameter storage. Comprehensive experiments demonstrate that our framework achieves a significant 8% relative improvement in personalized generation while reducing storage requirements by 1700 times over PEFT method.

Finance decision-making often relies on in-depth data analysis across various data sources, including financial tables, news articles, stock prices, etc. In this work, we introduce FinTMMBench, the first comprehensive benchmark for evaluating temporal-aware multi-modal Retrieval-Augmented Generation (RAG) systems in finance. Built from heterologous data of NASDAQ 100 companies, FinTMMBench offers three significant advantages. 1) Multi-modal Corpus: It encompasses a hybrid of financial tables, news articles, daily stock prices, and visual technical charts as the corpus. 2) Temporal-aware Questions: Each question requires the retrieval and interpretation of its relevant data over a specific time period, including daily, weekly, monthly, quarterly, and annual periods. 3) Diverse Financial Analysis Tasks: The questions involve 10 different tasks, including information extraction, trend analysis, sentiment analysis and event detection, etc. We further propose a novel TMMHybridRAG method, which first leverages LLMs to convert data from other modalities (e.g., tabular, visual and time-series data) into textual format and then incorporates temporal information in each node when constructing graphs and dense indexes. Its effectiveness has been validated in extensive experiments, but notable gaps remain, highlighting the challenges presented by our FinTMMBench.

Large Language Models (LLMs) have significantly advanced the fact-checking studies. However, existing automated fact-checking evaluation methods rely on static datasets and classification metrics, which fail to automatically evaluate the justification production and uncover the nuanced limitations of LLMs in fact-checking. In this work, we introduce FACT-AUDIT, an agent-driven framework that adaptively and dynamically assesses LLMs' fact-checking capabilities. Leveraging importance sampling principles and multi-agent collaboration, FACT-AUDIT generates adaptive and scalable datasets, performs iterative model-centric evaluations, and updates assessments based on model-specific responses. By incorporating justification production alongside verdict prediction, this framework provides a comprehensive and evolving audit of LLMs' factual reasoning capabilities, to investigate their trustworthiness. Extensive experiments demonstrate that FACT-AUDIT effectively differentiates among state-of-the-art LLMs, providing valuable insights into model strengths and limitations in model-centric fact-checking analysis.

Role-playing enables large language models (LLMs) to engage users in immersive and personalized interactions, but it also introduces significant safety risks. Existing role-play fine-tuning techniques improve role adaptability but may degrade safety performance, particularly for villainous characters. In this work, we conduct the first comprehensive assessment of role-play fine-tuning risks by training 95 role-specific LLMs using RoleBench. Our experiments reveal that role-play fine-tuning leads to a noticeable decline in safety performance, with safety risks varying based on character traits. To tackle this challenge, we propose Safety-Aware Role-Play Fine-Tuning (SaRFT), a novel method designed to balance role-playing capabilities and safety. Extensive experiments on LLaMA-3-8B-Instruct, Gemma-2-9B-it, and Qwen2.5-7B-Instruct demonstrate that SaRFT consistently outperforms state-of-the-art baselines under both LoRA and full-parameter fine-tuning settings. Our findings highlight the necessity of role-adaptive safety measures and provide insights into mitigating role-specific safety risks in role-playing LLMs.

Multi-Objective Alignment (MOA) aims to align LLMs' responses with multiple human preference objectives, with Direct Preference Optimization (DPO) emerging as a prominent approach. However, we find that DPO-based MOA approaches suffer from widespread preference conflicts in the data, where different objectives favor different responses. This results in conflicting optimization directions, hindering the optimization on the Pareto Front. To address this, we propose to construct Pareto-optimal responses to resolve preference conflicts. To efficiently obtain and utilize such responses, we propose a self-improving DPO framework that enables LLMs to self-generate and select Pareto-optimal responses for self-supervised preference alignment. Extensive experiments on two datasets demonstrate the superior Pareto Front achieved by our framework compared to various baselines. Code is available at \url{https://github.com/zyttt-coder/SIPO}.

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.