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Deep Learning · Large Language Models

Sunghyeon Woo, Sol Namkung, SunWoo Lee, Inho Jeong, Beomseok Kim, Dongsuk Jeon

Prior parameter-efficient fine-tuning (PEFT) algorithms reduce memory usage and computational costs of fine-tuning large neural network models by training only a few additional adapter parameters, rather than the entire model. However, the reduction in computational costs due to PEFT does not necessarily translate to a reduction in training time; although the computational costs of the adapter layers are much smaller than the pretrained layers, it is well known that those two types of layers are processed sequentially on GPUs, resulting in significant latency overhead. LoRA and its variants avoid this latency overhead by merging the low-rank adapter matrices with the pretrained weights during inference. However, those layers cannot be merged during training since the pretrained weights must remain frozen while the low-rank adapter matrices are updated continuously over the course of training. Furthermore, LoRA and its variants do not reduce activation memory, as the first low-rank adapter matrix still requires the input activations to the pretrained weights to compute weight gradients. To mitigate this issue, we propose **Pa**rtial **C**onnection **A**daptation (**PaCA**), which fine-tunes randomly selected partial connections within the pretrained weights instead of introducing adapter layers in the model. PaCA not only enhances training speed by eliminating the time overhead due to the sequential processing of the adapter and pretrained layers but also reduces activation memory since only partial activations, rather than full activations, need to be stored for gradient computation. Compared to LoRA, PaCA reduces training time by 22% and total memory usage by 16%, while maintaining comparable accuracy across various fine-tuning scenarios, such as fine-tuning on the MMLU dataset and instruction tuning on the Oasst1 dataset. PaCA can also be combined with quantization, enabling the fine-tuning of large models such as LLaMA3.1-70B. In addition, PaCA enables training with 23% longer sequence and improves throughput by 16\% on both NVIDIA A100 GPU and INTEL Gaudi2 HPU compared to LoRA. The code is available at [https://github.com/WooSunghyeon/paca](https://github.com/WooSunghyeon/paca).

Reinforcement Learning · Multi-agent

Zhong Zheng, Haochen Zhang, Lingzhou Xue

In this paper, we consider model-free federated reinforcement learning for tabular episodic Markov decision processes. Under the coordination of a central server, multiple agents collaboratively explore the environment and learn an optimal policy without sharing their raw data. Despite recent advances in federated $Q$-learning algorithms achieving near-linear regret speedup with low communication cost, existing algorithms only attain suboptimal regrets compared to the information bound. We propose a novel model-free federated $Q$-Learning algorithm, termed FedQ-Advantage. Our algorithm leverages reference-advantage decomposition for variance reduction and adopts three novel designs: separate event-triggered communication and policy switching, heterogeneous communication triggering conditions, and optional forced synchronization. We prove that our algorithm not only requires a lower logarithmic communication cost but also achieves an almost optimal regret, reaching the information bound up to a logarithmic factor and near-linear regret speedup compared to its single-agent counterpart when the time horizon is sufficiently large.

Social Aspects · Fairness, Equity, Justice and Safety

Ruizhe Chen, Xiaotian Zhang, Meng Luo, Wenhao Chai, Zuozhu Liu

Aligning with personalized preferences, which vary significantly across cultural, educational, and political differences, poses a significant challenge due to the computational costs and data demands of traditional alignment methods. In response, this paper presents Personalized Alignment at Decoding-time (PAD), a novel framework designed to align LLM outputs with diverse personalized preferences during the inference phase, eliminating the need for additional training. By introducing a unique personalized reward modeling strategy, this framework decouples the text generation process from personalized preferences, facilitating the generation of generalizable token-level personalized rewards. The PAD algorithm leverages these rewards to guide the decoding process, dynamically tailoring the base model’s predictions to personalized preferences. Extensive experimental results demonstrate that PAD not only outperforms existing training-based alignment methods in terms of aligning with diverse preferences but also shows significant generalizability to preferences unseen during training and scalability across different base models. This work advances the capability of LLMs to meet user needs in real-time applications, presenting a substantial step forward in personalized LLM alignment.

Applications · Computer Vision

Jianhong Bai, Menghan Xia, Xintao WANG, Ziyang Yuan, Zuozhu Liu, Haoji Hu, Pengfei Wan, Di ZHANG

Recent advancements in video diffusion models demonstrate remarkable capabilities in simulating real-world dynamics and 3D consistency. This progress motivates us to explore the potential of these models to maintain dynamic consistency across diverse viewpoints, a feature highly sought after in applications like virtual filming. Unlike existing methods focused on multi-view generation of single objects for 4D reconstruction, our interest lies in generating open-world videos from arbitrary viewpoints, incorporating six degrees of freedom (6 DoF) camera poses.To achieve this, we propose a plug-and-play module that enhances a pre-trained text-to-video model for multi-camera video generation, ensuring consistent content across different viewpoints. Specifically, we introduce a multi-view synchronization module designed to maintain appearance and geometry consistency across these viewpoints. Given the scarcity of high-quality training data, we also propose a progressive training scheme that leverages multi-camera images and monocular videos as a supplement to Unreal Engine-rendered multi-camera videos. This comprehensive approach significantly benefits our model.Experimental results demonstrate the superiority of our proposed method over existing competitors and several baselines. Furthermore, our method enables intriguing extensions, such as re-rendering a video from multiple novel viewpoints. Project webpage: https://jianhongbai.github.io/SynCamMaster/

Zhiting Fan, Ruizhe Chen, Tianxiang Hu, Zuozhu Liu

The increasing deployment of large language model (LLM)-based chatbots has raised concerns regarding fairness. Fairness issues in LLMs may result in serious consequences, such as bias amplification, discrimination, and harm to minority groups. Many efforts are dedicated to evaluating and mitigating biases in LLMs. However, existing fairness benchmarks mainly focus on single-turn dialogues, while multi-turn scenarios, which better reflect real-world conversations, pose greater challenges due to conversational complexity and risk for bias accumulation. In this paper, we introduce a comprehensive benchmark for fairness of LLMs in multi-turn scenarios, **FairMT-Bench**. Specifically, We propose a task taxonomy to evaluate fairness of LLMs cross three stages: context understanding, interaction fairness, and fairness trade-offs, each comprising two tasks. To ensure coverage of diverse bias types and attributes, our multi-turn dialogue dataset FairMT-10K is constructed by integrating data from established fairness benchmarks. For evaluation, we employ GPT-4 along with bias classifiers like Llama-Guard-3, and human annotators to ensure robustness. Our experiments and analysis on FairMT-10K reveal that in multi-turn dialogue scenarios, LLMs are more prone to generating biased responses, showing significant variation in performance across different tasks and models. Based on these findings, we develop a more challenging dataset, FairMT-1K, and test 15 current state-of-the-art (SOTA) LLMs on this dataset. The results highlight the current state of fairness in LLMs and demonstrate the value of this benchmark for evaluating fairness of LLMs in more realistic multi-turn dialogue contexts. This underscores the need for future works to enhance LLM fairness and incorporate FairMT-1K in such efforts. Our code and dataset are available at https://github.com/FanZT6/FairMT-bench.

Deep Learning · Large Language Models

Kairui Yang, Zihao Guo, Gengjie Lin, Haotian Dong, Zhao Huang, Yipeng Wu, Die Zuo, Jibin Peng, Ziyuan Zhong, Xin WANG 等

Vehicle trajectory prediction is a crucial aspect of autonomous driving, which requires extensive trajectory data to train prediction models to understand the complex, varied, and unpredictable patterns of vehicular interactions. However, acquiring real-world data is expensive, so we advocate using Large Language Models (LLMs) to generate abundant and realistic trajectories of interacting vehicles efficiently. These models rely on textual descriptions of vehicle-to-vehicle interactions on a map to produce the trajectories. We introduce Trajectory-LLM (Traj-LLM), a new approach that takes brief descriptions of vehicular interactions as input and generates corresponding trajectories. Unlike language-based approaches that translate text directly to trajectories, Traj-LLM uses reasonable driving behaviors to align the vehicle trajectories with the text. This results in an "interaction-behavior-trajectory" translation process. We have also created a new dataset, Language-to-Trajectory (L2T), which includes 240K textual descriptions of vehicle interactions and behaviors, each paired with corresponding map topologies and vehicle trajectory segments. By leveraging the L2T dataset, Traj-LLM can adapt interactive trajectories to diverse map topologies. Furthermore, Traj-LLM generates additional data that enhances downstream prediction models, leading to consistent performance improvements across public benchmarks. The source code is released at https://github.com/TJU-IDVLab/Traj-LLM.

Deep Learning · Generative Models and Autoencoders

Yihong Luo, Xiaolong Chen, Xinghua Qu, Tianyang Hu, Jing Tang

Recently, some works have tried to combine diffusion and Generative Adversarial Networks (GANs) to alleviate the computational cost of the iterative denoising inference in Diffusion Models (DMs). However, existing works in this line suffer from either training instability and mode collapse or subpar one-step generation learning efficiency. To address these issues, we introduce YOSO, a novel generative model designed for rapid, scalable, and high-fidelity one-step image synthesis with high training stability and mode coverage. Specifically, we smooth the adversarial divergence by the denoising generator itself, performing self-cooperative learning. We show that our method can serve as a one-step generation model training from scratch with competitive performance. Moreover, we extend our YOSO to one-step text-to-image generation based on pre-trained models by several effective training techniques (i.e., latent perceptual loss and latent discriminator for efficient training along with the latent DMs; the informative prior initialization (IPI), and the quick adaption stage for fixing the flawed noise scheduler). Experimental results show that YOSO achieves the state-of-the-art one-step generation performance even with Low-Rank Adaptation (LoRA) fine-tuning.In particular, we show that the YOSO-PixArt-$\alpha$ can generate images in one step trained on 512 resolution, with the capability of adapting to 1024 resolution without extra explicit training, requiring only \textasciitilde10 A800 days for fine-tuning. Our code is available at: [https://github.com/Luo-Yihong/YOSO](https://github.com/Luo-Yihong/YOSO)

Deep Learning · Large Language Models

Jin Zhou, Christian Belardi, Ruihan Wu, Travis Zhang, Carla Gomes, Wen Sun, Kilian Weinberger

Developing prompt-based methods with Large Language Models (LLMs) requires making numerous decisions, which give rise to a combinatorial search problem over hyper-parameters. This exhaustive evaluation can be time-consuming and costly. In this paper, we propose an \textit{adaptive} approach to explore this space. We are exploiting the fact that often only few samples are needed to identify clearly superior or inferior settings, and that many evaluation tests are highly correlated. We lean on multi-armed bandits to sequentially identify the next (method, validation sample)-pair to evaluate and utilize low-rank matrix factorization to fill in missing evaluations. We carefully assess the efficacy of our approach on several competitive benchmark problems and show that it can identify the top-performing method using only 5-15% of the typical resources---resulting in 85-95% LLM cost savings. Our code is available at https://github.com/kilian-group/banditeval.

Applications · Chemistry and Drug Discovery

Tomas Geffner, Kieran Didi, Zuobai Zhang, Danny Reidenbach, Zhonglin Cao, Jason Yim, Mario Geiger, Christian Dallago, Emine Kucukbenli, Arash Vahdat 等

Recently, diffusion- and flow-based generative models of protein structures have emerged as a powerful tool for de novo protein design. Here, we develop *Proteina*, a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and relies on a tailored scalable transformer architecture with up to $5\times$ as many parameters as previous models. To meaningfully quantify performance, we introduce a new set of metrics that directly measure the distributional similarity of generated proteins with reference sets, complementing existing metrics. We further explore scaling training data to millions of synthetic protein structures and explore improved training and sampling recipes adapted to protein backbone generation. This includes fine-tuning strategies like LoRA for protein backbones, new guidance methods like classifier-free guidance and autoguidance for protein backbones, and new adjusted training objectives. Proteina achieves state-of-the-art performance on de novo protein backbone design and produces diverse and designable proteins at unprecedented length, up to 800 residues. The hierarchical conditioning offers novel control, enabling high-level secondary-structure guidance as well as low-level fold-specific generation.

Yunhao Luo, Yilun Du

Large video models, pretrained on massive quantities of amount of Internet video, provide a rich source of physical knowledge about the dynamics and motions of objects and tasks.However, video models are not grounded in the embodiment of an agent, and do not describe how to actuate the world to reach the visual states depicted in a video.To tackle this problem, current methods use a separate vision-based inverse dynamic model trained on embodiment-specific data to map image states to actions. Gathering data to train such a model is often expensive and challenging, and this model is limited to visual settings similar to the ones in which data is available.In this paper, we investigate how to directly ground video models to continuous actions through self-exploration in the embodied environment -- using generated video states as visual goals for exploration.We propose a framework that uses trajectory level action generation in combination with video guidance toenable an agent to solve complex tasks without any external supervision, e.g., rewards, action labels, or segmentation masks.We validate the proposed approach on 8 tasks in Libero, 6 tasks in MetaWorld, 4 tasks in Calvin, and 12 tasks in iThor Visual Navigation. We show how our approach is on par with or even surpasses multiple behavior cloning baselines trained on expert demonstrations while without requiring any action annotations.

Theory · Online Learning and Bandits

Fang Kong, Jingqi Tang, Mingzhu Li, Pinyan Lu, John C.S. Lui, Shuai Li

A rich line of recent works studies how participants in matching markets learn their unknown preferences through iterative interactions with each other. The two sides of participants in the market can be respectively formulated as players and arms in the bandit problem. To ensure market stability, the objective is to minimize the stable regret of each player. Though existing works provide significant theoretical upper bounds for players' stable regret, the results heavily rely on the assumption that each participant has a strict preference ranking. However, in real applications, multiple candidates (e.g., workers in the labor market and students in school admission) usually demonstrate comparable performance levels, making it challenging for participants (e.g., employers and schools) to differentiate and rank their preferences. To deal with the potential indifferent preferences, we propose an adaptive exploration algorithm based on arm-guided Gale-Shapley (AE-AGS). We show that its stable regret is of order $O(NK \log T / \Delta^2)$, where $N$ is the number of players, $K$ the number of arms, $T$ the total time horizon, and $\Delta$ the minimum non-zero preference gap. Extensive experiments demonstrate the algorithm's effectiveness in handling such complex situations and its consistent superiority over baselines.

Optimization · Everything Else

EL MAHDI CHAYTI, Sai Karimireddy

We investigate the fundamental optimization question of minimizing a \emph{target} function $f(x)$, whose gradients are expensive to compute or have limited availability, given access to some \emph{auxiliary} side function $h(x)$ whose gradients are cheap or more available. This formulation captures many settings of practical relevance, such as i) re-using batches in SGD, ii) transfer learning, iii) federated learning, iv) training with compressed models/dropout, etcetera. We propose two generic new algorithms that apply in all these settings; we also prove that we can benefit from this framework under the Hessian similarity assumption between the target and side information. A benefit is obtained when this similarity measure is small; we also show a potential benefit from stochasticity when the auxiliary noise is correlated with that of the target function.

Reinforcement Learning · Function Approximation

Runzhe Wu, Ayush Sekhari, Akshay Krishnamurthy, Wen Sun

We study computationally and statistically efficient Reinforcement Learning algorithms for the *linear Bellman Complete* setting. This setting uses linear function approximation to capture value functions and unifies existing models like linear Markov Decision Processes (MDP) and Linear Quadratic Regulators (LQR). While it is known from the prior works that this setting is statistically tractable, it remained open whether a computationally efficient algorithm exists. Our work provides a computationally efficient algorithm for the linear Bellman complete setting that works for MDPs with large action spaces, random initial states, and random rewards but relies on the underlying dynamics to be deterministic. Our approach is based on randomization: we inject random noise into least squares regression problems to perform optimistic value iteration. Our key technical contribution is to carefully design the noise to only act in the null space of the training data to ensure optimism while circumventing a subtle error amplification issue.

Applications · Chemistry and Drug Discovery

Yunyang Li, Zaishuo Xia, Lin Huang, Xinran Wei, Samuel Harshe, Han Yang, Erpai Luo, Zun Wang, Jia Zhang, Chang Liu 等

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is frequently limited by the substantial computational resources required to construct the Kohn-Sham Hamiltonian. In response to these limitations, current research has employed deep-learning models to efficiently predict molecular and solid Hamiltonians, with roto-translational symmetries encoded in their neural networks. However, the scalability of prior models may be problematic when applied to large molecules, resulting in non-physical predictions of ground-state properties. In this study, we generate a substantially larger training set (PubChemQH) than used previously and use it to create a scalable model for DFT calculations with physical accuracy. For our model, we introduce a loss function derived from physical principles, which we call Wavefunction Alignment Loss (WALoss). WALoss involves performing a basis change on the predicted Hamiltonian to align it with the observed one; thus, the resulting differences can serve as a surrogate for orbital energy differences, allowing models to make better predictions for molecular orbitals and total energies than previously possible. WALoss also substantially accelerates self-consistent-field (SCF) DFT calculations. Here, we show it achieves a reduction in total energy prediction error by a factor of 1347 and an SCF calculation speed-up by a factor of 18\%. These substantial improvements set new benchmarks for achieving accurate and applicable predictions in larger molecular systems.

Probabilistic Methods · Bayesian Models and Methods

Nikita Kotelevskii, Vladimir Kondratyev, Martin Takáč, Eric Moulines, Maxim Panov

There are various measures of predictive uncertainty in the literature, but their relationships to each other remain unclear. This paper uses a decomposition of statistical pointwise risk into components associated with different sources of predictive uncertainty: namely, aleatoric uncertainty (inherent data variability) and epistemic uncertainty (model-related uncertainty). Together with Bayesian methods applied as approximations, we build a framework that allows one to generate different predictive uncertainty measures.We validate measures, derived from our framework on image datasets by evaluating its performance in detecting out-of-distribution and misclassified instances using the AUROC metric. The experimental results confirm that the measures derived from our framework are useful for the considered downstream tasks.

Deep Learning · Sequential Models, Time series

Qinshuo Liu, Weiqin Zhao, Wei Huang, Yanwen Fang, Lequan Yu, Guodong Li

The depth of neural networks is a critical factor for their capability, with deeper models often demonstrating superior performance. Motivated by this, significant efforts have been made to enhance layer aggregation - reusing information from previous layers to better extract features at the current layer, to improve the representational power of deep neural networks. However, previous works have primarily addressed this problem from a discrete-state perspective which is not suitable as the number of network layers grows. This paper novelly treats the outputs from layers as states of a continuous process and considers leveraging the state space model (SSM) to design the aggregation of layers in very deep neural networks. Moreover, inspired by its advancements in modeling long sequences, the Selective State Space Models (S6) is employed to design a new module called Selective State Space Model Layer Aggregation (S6LA). This module aims to combine traditional CNN or transformer architectures within a sequential framework, enhancing the representational capabilities of state-of-the-art vision networks. Extensive experiments show that S6LA delivers substantial improvements in both image classification and detection tasks, highlighting the potential of integrating SSMs with contemporary deep learning techniques.

Applications · Physics

Shihao Shao, Haoran Geng, Zun Wang, Qinghua Cui

Machine Learning Force Fields (MLFFs) are of great importance for chemistry, physics, materials science, and many other related fields. The Clebsch–Gordan transform (CG transform) effectively encodes many-body interactions and is thus an important building block for many models of MLFFs. However, the permutation-equivariance requirement of MLFFs limits the design space of CG transform, that is, intensive CG transform has to be conducted for each neighboring edge and the operations should be performed in the same manner for all edges. Freeing up the design space can greatly improve the model's expressiveness while simultaneously decreasing computational demands. To reach this goal, we utilize a mathematical proposition, invariance transitivity, to show that implementing the CG transform layer on the permutation-invariant abstract edges allows complete freedom in the design of the layer without compromising the overall permutation equivariance. Developing on this free design space, we further propose group CG transform with sparse path, abstract edges shuffling, and attention enhancer to form a powerful and efficient CG transform layer. Our method, known as FreeCG, achieves state-of-the-art (SOTA) results in force prediction for MD17, rMD17, MD22, and is well extended to property prediction in QM9 datasets with several improvements greater than 15% and the maximum beyond 20%. The extensive real-world applications showcase high practicality. FreeCG introduces a novel paradigm for carrying out efficient and expressive CG transform in future geometric network designs. To demonstrate this, the recent SOTA, QuinNet, is also enhanced under our paradigm. Code: https://github.com/ShihaoShao-GH/FreeCG.

Applications · Computer Vision

Rongfeng Lu, Hangyu Chen, Zunjie Zhu, Yuhang Qin, Ming Lu, Le zhang, Chenggang Yan, anke xue

Thermography is especially valuable for the military and other users of surveillance cameras. Some recent methods based on Neural Radiance Fields (NeRF) are proposed to reconstruct the thermal scenes in 3D from a set of thermal and RGB images. However, unlike NeRF, 3D Gaussian splatting (3DGS) prevails due to its rapid training and real-time rendering. In this work, we propose ThermalGaussian, the first thermal 3DGS approach capable of rendering high-quality images in RGB and thermal modalities. We first calibrate the RGB camera and the thermal camera to ensure that both modalities are accurately aligned. Subsequently, we use the registered images to learn the multimodal 3D Gaussians. To prevent the overfitting of any single modality, we introduce several multimodal regularization constraints. We also develop smoothing constraints tailored to the physical characteristics of the thermal modality.Besides, we contribute a real-world dataset named RGBT-Scenes, captured by a hand-hold thermal-infrared camera, facilitating future research on thermal scene reconstruction. We conduct comprehensive experiments to show that ThermalGaussian achieves photorealistic rendering of thermal images and improves the rendering quality of RGB images. With the proposed multimodal regularization constraints, we also reduced the model's storage cost by 90\%. Our project page is at https://thermalgaussian.github.io/.

Deep Learning · Large Language Models

Mingxin Huang, Yuliang Liu, Dingkang Liang, Lianwen Jin, Xiang Bai

Recently, scaling images to high resolution has received much attention in multimodal large language models (MLLMs). Most existing practices adopt a sliding-window-style cropping strategy to adapt to resolution increase. Such a cropping strategy, however, can easily cut off objects and connected regions, which introduces semantic discontinuity and therefore impedes MLLMs from recognizing small or irregularly shaped objects or text, leading to a phenomenon we call the semantic sawtooth effect. This effect is particularly evident in lightweight MLLMs. To address this issue, we introduce a Complementary Image Pyramid (CIP), a simple, effective, and plug-and-play solution designed to mitigate semantic discontinuity during high-resolution image processing. In particular, CIP dynamically constructs an image pyramid to provide complementary semantic information for the cropping-based MLLMs, enabling it rich acquire semantics at all levels. Furthermore, we introduce a Scale Compression Mechanism (SCM) to reduce the additional computational overhead by compressing the redundant visual tokens. Our experiments demonstrate that CIP can consistently enhance the performance across diverse architectures (e.g., MiniCPM-V-2, InternVL2, and LLaVA-OneVision), various model capacity (1B$\rightarrow$8B), and different usage configurations (training-free and fine-tuning). Leveraging the proposed CIP and SCM, we introduce a lightweight MLLM, Mini-Monkey, which achieves remarkable performance in both general multimodal understanding and document understanding. On the OCRBench, the 2B-version Mini-Monkey even surpasses the 8B model InternVL2-8B by 12 score. Additionally, training Mini-Monkey is cheap, requiring only eight RTX 3090 GPUs. Code and models are available at https://github.com/Yuliang-Liu/Monkey.

Social Aspects · Trustworthy Machine Learning

Gaojie Jin, Sihao Wu, Jiaxu Liu, Tianjin Huang, Ronghui Mu

Recent research has highlighted a critical issue known as ``robust fairness", where robust accuracy varies significantly across different classes, undermining the reliability of deep neural networks (DNNs). A common approach to address this has been to dynamically reweight classes during training, giving more weight to those with lower empirical robust performance. However, we find there is a divergence of class-wise robust performance between training set and testing set, which limits the effectiveness of these explicit reweighting methods, indicating the need for a principled alternative.In this work, we derive a robust generalization bound for the worst-class robust error within the PAC-Bayesian framework, accounting for unknown data distributions. Our analysis shows that the worst-class robust error is influenced by two main factors: the spectral norm of the empirical robust confusion matrix and the information embedded in the model and training set. While the latter has been extensively studied, we propose a novel regularization technique targeting the spectral norm of the robust confusion matrix to improve worst-class robust accuracy and enhance robust fairness.We validate our approach through comprehensive experiments on various datasets and models, demonstrating its effectiveness in enhancing robust fairness.