Personalized Text Generation with Contrastive Activation Steering

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.

Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows

The dynamic nature of proteins, influenced by ligand interactions, is essential for comprehending protein function and progressing drug discovery. Traditional structure-based drug design (SBDD) approaches typically target binding sites with rigid structures, limiting their practical application in drug development. While molecular dynamics simulation can theoretically capture all the biologically relevant conformations, the transition rate is dictated by the intrinsic energy barrier between them, making the sampling process computationally expensive. To overcome the aforementioned challenges, we propose to use generative modeling for SBDD considering conformational changes of protein pockets. We curate a dataset of apo and multiple holo states of protein-ligand complexes, simulated by molecular dynamics, and propose a full-atom flow model (and a stochastic version), named DynamicFlow, that learns to transform apo pockets and noisy ligands into holo pockets and corresponding 3D ligand molecules. Our method uncovers promising ligand molecules and corresponding holo conformations of pockets. Additionally, the resultant holo-like states provide superior inputs for traditional SBDD approaches, playing a significant role in practical drug discovery.

MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.

VidCapBench: A Comprehensive Benchmark of Video Captioning for Controllable Text-to-Video Generation

The training of controllable text-to-video (T2V) models relies heavily on the alignment between videos and captions, yet little existing research connects video caption evaluation with T2V generation assessment. This paper introduces VidCapBench, a video caption evaluation scheme specifically designed for T2V generation, agnostic to any particular caption format. VidCapBench employs a data annotation pipeline, combining expert model labeling and human refinement, to associate each collected video with key information spanning video aesthetics, content, motion, and physical laws. VidCapBench then partitions these key information attributes into automatically assessable and manually assessable subsets, catering to both the rapid evaluation needs of agile development and the accuracy requirements of thorough validation. By evaluating numerous state-of-the-art captioning models, we demonstrate the superior stability and comprehensiveness of VidCapBench compared to existing video captioning evaluation approaches. Verification with off-the-shelf T2V models reveals a significant positive correlation between scores on VidCapBench and the T2V quality evaluation metrics, indicating that VidCapBench can provide valuable guidance for training T2V models. The project is available at https://github.com/VidCapBench/VidCapBench.

A$^2$ATS: Retrieval-Based KV Cache Reduction via Windowed Rotary Position Embedding and Query-Aware Vector Quantization

Long context large language models (LLMs) pose significant challenges for efficient serving due to the large memory footprint and high access overhead of KV cache. Retrieval-based KV cache reduction methods can mitigate these challenges, typically by offloading the complete KV cache to CPU and retrieving necessary tokens on demand during inference. However, these methods still suffer from unsatisfactory accuracy degradation and extra retrieval overhead. To address these limitations, this paper proposes A$^2$ATS, a novel retrieval-based KV cache reduction method. A$^2$ATS aims to obtain an accurate approximation of attention scores by applying the vector quantization technique to key states, thereby enabling efficient and precise retrieval of the top-K tokens. First, we propose Windowed Rotary Position Embedding, which decouples the positional dependency from query and key states after position embedding. Then, we propose query-aware vector quantization that optimizes the objective of attention score approximation directly. Finally, we design the heterogeneous inference architecture for KV cache offloading, enabling long context serving with larger batch sizes. Experimental results demonstrate that A$^2$ATS can achieve a lower performance degradation with similar or lower overhead compared to existing methods, thereby increasing long context serving throughput by up to $2.7 \times$.

STRIVE: Structured Reasoning for Self-Improvement in Claim Verification

Claim verification is the task of determining whether a claim is supported or refuted by evidence. Self-improvement methods, where reasoning chains are generated and those leading to correct results are selected for training, have succeeded in tasks like mathematical problem solving. However, in claim verification, this approach struggles. Low-quality reasoning chains may falsely match binary truth labels, introducing faulty reasoning into the self-improvement process and ultimately degrading performance. To address this, we propose STRIVE: Structured Reasoning for Self-Improved Verification. Our method introduces a structured reasoning design with Claim Decomposition, Entity Analysis, and Evidence Grounding Verification. These components improve reasoning quality, reduce errors, and provide additional supervision signals for self-improvement. STRIVE begins with a warm-up phase, where the base model is fine-tuned on a small number of annotated examples to learn the structured reasoning design. It is then applied to generate reasoning chains for all training examples, selecting only those that are correct and structurally sound for subsequent self-improvement training. We demonstrate that STRIVE achieves significant improvements over baseline models, with a 31.4% performance gain over the base model and 20.7% over Chain of Thought on the HOVER datasets, highlighting its effectiveness.

Diffusion Models for Molecules: A Survey of Methods and Tasks

Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant attention. In recent years, diffusion models have emerged as an impressive class of deep generative models, sparking extensive research and leading to numerous studies on their application to molecular generative tasks. Despite the proliferation of related work, there remains a notable lack of up-to-date and systematic surveys in this area. Particularly, due to the diversity of diffusion model formulations, molecular data modalities, and generative task types, the research landscape is challenging to navigate, hindering understanding and limiting the area's growth. To address this, this paper conducts a comprehensive survey of diffusion model-based molecular generative methods. We systematically review the research from the perspectives of methodological formulations, data modalities, and task types, offering a novel taxonomy. This survey aims to facilitate understanding and further flourishing development in this area. The relevant papers are summarized at: https://github.com/AzureLeon1/awesome-molecular-diffusion-models.

Rapid Whole Brain Mesoscale In-vivo MR Imaging using Multi-scale Implicit Neural Representation

Purpose: To develop and validate a novel image reconstruction technique using implicit neural representations (INR) for multi-view thick-slice acquisitions while reducing the scan time but maintaining high signal-to-noise ratio (SNR). Methods: We propose Rotating-view super-resolution (ROVER)-MRI, an unsupervised neural network-based algorithm designed to reconstruct MRI data from multi-view thick slices, effectively reducing scan time by 2-fold while maintaining fine anatomical details. We compare our method to both bicubic interpolation and the current state-of-the-art regularized least-squares super-resolution reconstruction (LS-SRR) technique. Validation is performed using ground-truth ex-vivo monkey brain data, and we demonstrate superior reconstruction quality across several in-vivo human datasets. Notably, we achieve the reconstruction of a whole human brain in-vivo T2-weighted image with an unprecedented 180{\mu}m isotropic spatial resolution, accomplished in just 17 minutes of scan time on a 7T MRI scanner. Results: ROVER-MRI outperformed LS-SRR method in terms of reconstruction quality with 22.4% lower relative error (RE) and 7.5% lower full-width half maximum (FWHM) indicating better preservation of fine structural details in nearly half the scan time. Conclusion: ROVER-MRI offers an efficient and robust approach for mesoscale MR imaging, enabling rapid, high-resolution whole-brain scans. Its versatility holds great promise for research applications requiring anatomical details and time-efficient imaging.

Improving Adaptive Moment Optimization via Preconditioner Diagonalization

Modern adaptive optimization methods, such as Adam and its variants, have emerged as the most widely used tools in deep learning over recent years. These algorithms offer automatic mechanisms for dynamically adjusting the update step based on estimates of gradient statistics. Compared to traditional algorithms like Stochastic Gradient Descent, these adaptive methods are typically more robust to model scale and hyperparameter tuning. However, the gradient statistics employed by these methods often do not leverage sufficient gradient covariance information, leading to suboptimal updates in certain directions of the parameter space and potentially slower convergence. In this work, we keep track of such covariance statistics in the form of a structured preconditioner matrix. Unlike other works, our approach does not apply direct approximations to estimate this matrix. We instead implement an invertible transformation that maps the preconditioner matrix into a new space where it becomes approximately diagonal. This enables a diagonal approximation of the preconditioner matrix in the transformed space, offering several computational advantages. Empirical results show that our approach can substantially enhance the convergence speed of modern adaptive optimizers. Notably, for large language models like LLaMA, we can achieve a speedup of 2x compared to the baseline Adam. Additionally, our method can be integrated with memory-efficient optimizers like Adafactor to manage computational overhead.

PIPA: Preference Alignment as Prior-Informed Statistical Estimation

Offline preference alignment for language models such as Direct Preference Optimization (DPO) is favored for its effectiveness and simplicity, eliminating the need for costly reinforcement learning. Various offline algorithms have been developed for different data settings, yet they lack a unified understanding. In this study, we introduce Pior-Informed Preference Alignment (PIPA), a unified, RL-free probabilistic framework that formulates language model preference alignment as a Maximum Likelihood Estimation (MLE) problem with prior constraints. This method effectively accommodates both paired and unpaired data, as well as answer and step-level annotations. We illustrate that DPO and KTO are special cases with different prior constraints within our framework. By integrating different types of prior information, we developed two variations of PIPA: PIPA-M and PIPA-N. Both algorithms demonstrate a $3\sim10\%$ performance enhancement on the GSM8K and MATH benchmarks across all configurations, achieving these gains without additional training or computational costs compared to existing algorithms.