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Deep Learning · Generative Models and Autoencoders

Jiannan Huang, Jun Hao Liew, Hanshu Yan, Yuyang Yin, Yao Zhao, Humphrey Shi, Yunchao Wei

Recent text-to-image customization works have proven successful in generating images of given concepts by fine-tuning diffusion models on a few examples. However, tuning-based methods inherently tend to overfit the concepts, resulting in failure to create the concept under multiple conditions (*e.g.*, headphone is missing when generating "a <sks>`dog wearing a headphone"). Interestingly, we notice that the base model before fine-tuning exhibits the capability to compose the base concept with other elements (*e.g.*, "a dog wearing a headphone"), implying that the compositional ability only disappears after personalization tuning. We observe a semantic shift in the customized concept after fine-tuning, indicating that the personalized concept is not aligned with the original concept, and further show through theoretical analyses that this semantic shift leads to increased difficulty in sampling the joint conditional probability distribution, resulting in the loss of the compositional ability. Inspired by this finding, we present **ClassDiffusion**, a technique that leverages a **semantic preservation loss** to explicitly regulate the concept space when learning a new concept. Although simple, this approach effectively prevents semantic drift during the fine-tuning process of the target concepts. Extensive qualitative and quantitative experiments demonstrate that the use of semantic preservation loss effectively improves the compositional abilities of fine-tuning models. Lastly, we also extend our ClassDiffusion to personalized video generation, demonstrating its flexibility.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Yuehan Qin, Yichi Zhang, Yi Nian, Xueying Ding, Yue Zhao

How can we automatically select an out-of-distribution (OOD) detection model for various underlying tasks? This is crucial for maintaining the reliability of open-world applications by identifying data distribution shifts, particularly in critical domains such as online transactions, autonomous driving, and real-time patient diagnosis. Despite the availability of numerous OOD detection methods, the challenge of selecting an optimal model for diverse tasks remains largely underexplored, especially in scenarios lacking ground truth labels. In this work, we introduce MetaOOD, the first zero-shot, unsupervised framework that utilizes meta-learning to select an OOD detection model automatically. As a meta-learning approach, MetaOOD leverages historical performance data of existing methods across various benchmark OOD detection datasets, enabling the effective selection of a suitable model for new datasets without the need for labeled data at the test time. To quantify task similarities more accurately, we introduce language model-based embeddings that capture the distinctive OOD characteristics of both datasets and detection models. Through extensive experimentation with 24 unique test dataset pairs to choose from among 11 OOD detection models, we demonstrate that MetaOOD significantly outperforms existing methods and only brings marginal time overhead. Our results, validated by Wilcoxon statistical tests, show that MetaOOD surpasses a diverse group of 11 baselines, including established OOD detectors and advanced unsupervised selection methods.

Jipeng Zhang, Hanze Dong, Tong Zhang, Wei Xiong, Deepanshu Goyal, Yihan Zhang, Winnie Chow, KaShun SHUM, Shizhe Diao, Rui Pan

Generative foundation models are susceptible to implicit biases that can arise from extensive unsupervised training data. Such biases can produce suboptimal samples, skewed outcomes, and unfairness, with potentially serious consequences. Consequently, aligning these models with human ethics and preferences is an essential step toward ensuring their responsible and effective deployment in real-world applications. Prior research has primarily employed Reinforcement Learning from Human Feedback (RLHF) to address this problem, where generative models are fine-tuned with RL algorithms guided by a human-feedback-informed reward model. However, the inefficiencies and instabilities associated with RL algorithms frequently present substantial obstacles to the successful alignment, necessitating the development of a more robust and streamlined approach. To this end, we introduce a new framework, Reward rAnked FineTuning (RAFT), designed to align generative models effectively. Utilizing a reward model and a sufficient number of samples, our approach selects the high-quality samples, discarding those that exhibit undesired behavior, and subsequently enhancing the model by fine-tuning on these filtered samples. Our studies show that RAFT can effectively improve the model performance in both reward learning and other automated metrics in both large language models and diffusion models.

Deep Learning · Large Language Models

Stephen Zhang, Vardan Papyan

The recent paradigm shift to large-scale foundation models has brought about a new era for deep learning that, while has found great success in practice, has also been plagued by prohibitively expensive costs in terms of high memory consumption and compute. To mitigate these issues, there has been a concerted effort in post-hoc neural network pruning techniques that do not require costly retraining. Despite the considerable progress being made, existing methods often exhibit a steady drop in model performance as the compression increases. In this paper, we present a novel approach to compressing large transformers, coined OATS, that compresses the model weights by approximating each weight matrix as the sum of a sparse matrix and a low-rank matrix. Prior to the decomposition, the weights are first scaled by the second moment of their input embeddings, so as to ensure the preservation of outlier features recently observed in large transformer models. Without retraining, OATS achieves state-of-the-art performance when compressing large language models, such as Llama-3 and Phi-3, and vision transformers, such as Google's ViT and DINOv2, by up to $60\\%$, all while speeding up the model's inference on a CPU by up to $1.37\times$ compared to prior pruning methods.

Optimization · Zero-order and Black-box Optimization

Yanbo Zhang, Benedikt Hartl, Hananel Hazan, Michael Levin

In a convergence of machine learning and biology, we reveal that diffusion models are evolutionary algorithms. By considering evolution as a denoising process and reversed evolution as diffusion, we mathematically demonstrate that diffusion models inherently perform evolutionary algorithms, naturally encompassing selection, mutation, and reproductive isolation. Building on this equivalence, we propose the Diffusion Evolution method: an evolutionary algorithm utilizing iterative denoising -- as originally introduced in the context of diffusion models -- to heuristically refine solutions in parameter spaces. Unlike traditional approaches, Diffusion Evolution efficiently identifies multiple optimal solutions and outperforms prominent mainstream evolutionary algorithms. Furthermore, leveraging advanced concepts from diffusion models, namely latent space diffusion and accelerated sampling, we introduce Latent Space Diffusion Evolution, which finds solutions for evolutionary tasks in high-dimensional complex parameter space while significantly reducing computational steps. This parallel between diffusion and evolution not only bridges two different fields but also opens new avenues for mutual enhancement, raising questions about open-ended evolution and potentially utilizing non-Gaussian or discrete diffusion models in the context of Diffusion Evolution.

Deep Learning · Generative Models and Autoencoders

Saumya Gupta, Dimitris Samaras, Chao Chen

Diffusion models excel at creating visually impressive images but often struggle to generate images with a specified topology. The Betti number, which represents the number of structures in an image, is a fundamental measure in topology. Yet, diffusion models fail to satisfy even this basic constraint. This limitation restricts their utility in applications requiring exact control, like robotics and environmental modeling. To address this, we propose TopoDiffusionNet (TDN), a novel approach that enforces diffusion models to maintain the desired topology. We leverage tools from topological data analysis, particularly persistent homology, to extract the topological structures within an image. We then design a topology-based objective function to guide the denoising process, preserving intended structures while suppressing noisy ones. Our experiments across four datasets demonstrate significant improvements in topological accuracy. TDN is the first to integrate topology with diffusion models, opening new avenues of research in this area.

Applications · Chemistry and Drug Discovery

Raul Fernandez-Diaz, Hoang Thanh Lam, Vanessa Lopez, Denis Shields

Quantifying model generalization to out-of-distribution data has been a longstanding challenge in machine learning. Addressing this issue is crucial for leveraging machine learning in scientific discovery, where models must generalize to new molecules or materials. Current methods typically split data into train and test sets using various criteria — temporal, sequence identity, scaffold, or random cross-validation — before evaluating model performance. However, with so many splitting criteria available, existing approaches offer limited guidance on selecting the most appropriate one, and they do not provide mechanisms for incorporating prior knowledge about the target deployment distribution(s).To tackle this problem, we have developed a novel metric, AU-GOOD, which quantifies expected model performance under conditions of increasing dissimilarity between train and test sets, while also accounting for prior knowledge about the target deployment distribution(s), when available. This metric is broadly applicable to biochemical entities, including proteins, small molecules, nucleic acids, or cells; as long as a relevant similarity function is defined for them. Recognizing the wide range of similarity functions used in biochemistry, we propose criteria to guide the selection of the most appropriate metric for partitioning. We also introduce a new partitioning algorithm that generates more challenging test sets, and we propose statistical methods for comparing models based on AU-GOOD.Finally, we demonstrate the insights that can be gained from this framework by applying it to two different use cases: developing predictors for pharmaceutical properties of small molecules, and using protein language models as embeddings to build biophysical property predictors.

Deep Learning · Large Language Models

Tong Chen, Hao Fang, Patrick Xia, Xiaodong Liu, Ben Van Durme, Luke Zettlemoyer, Jianfeng Gao, Hao Cheng

Large language models (LLMs) acquire substantial knowledge during pretraining but often need adaptation to new contexts, tasks, or domains, typically achieved through fine-tuning or prompting. However, fine-tuning incurs significant training costs, while prompting increases inference overhead. Inspired by fast weight memory, we introduce GenerativeAdapter, an effective and efficient adaptation method that encode test-time context into language model parameters with a single forward pass.GenerativeAdapter augments a frozen pretrained LM with a lightweight adapter generator, trained via self-supervised learning, to produce parameter-efficient adapters.Notably, our generator is general-purpose, i.e., one generator can adapt the corresponding base model for all langauge processing scenarios.We apply GenerativeAdapter to two pretrained LMs (Mistral-7B-Instruct and Llama2-7B-Chat) and evaluate the adapted models across knowledge acquisition from documents, learning from demonstrations, and personalization for users.In StreamingQA, our approach is effective in injecting knowledge into the LM's parameters, achieving a 63.5\% improvement in F1 score over the model with supervised fine-tuning (from $19.5$ to $31.5$) for contexts as long as 32K tokens.In the MetaICL in-context learning evaluation, our method achieves an average accuracy of $44.9$ across 26 tasks, outperforming the base model. On MSC, our method proves to be highly competitive in memorizing user information from conversations with a 4x reduction in computation and memory costs compared to prompting with full conversation history.Overall, GenerativeAdapter provides a viable solution for adapting large LMs to evolving information and providing tailored user experience, while reducing training and inference costs relative to traditional fine-tuning and prompting techniques.

Applications · Genetics, Cell Biology, Health, etc

Sichen Zhu, Yuchen Zhu, Molei Tao, Peng Qiu

Spatial Transcriptomics (ST) allows a high-resolution measurement of RNA sequence abundance by systematically connecting cell morphology depicted in Hematoxylin and eosin (H\&E) stained histology images to spatially resolved gene expressions. ST is a time-consuming, expensive yet powerful experimental technique that provides new opportunities to understand cancer mechanisms at a fine-grained molecular level, which is critical for uncovering new approaches for disease diagnosis and treatments. Here, we present $\textbf{Stem}$ ($\underline{\textbf{S}}$pa$\underline{\textbf{T}}$ially resolved gene $\underline{\textbf{E}}$xpression inference with diffusion $\underline{\textbf{M}}$odel), a novel computational tool that leverages a conditional diffusion generative model to enable in silico gene expression inference from H&E stained images. Through better capturing the inherent stochasticity and heterogeneity in ST data, $\textbf{Stem}$ achieves state-of-the-art performance on spatial gene expression prediction and generates biologically meaningful gene profiles for new H&E stained images at test time. We evaluate the proposed algorithm on datasets with various tissue sources and sequencing platforms, where it demonstrates clear improvement over existing approaches. $\textbf{Stem}$ generates high-fidelity gene expression predictions that share similar gene variation levels as ground truth data, suggesting that our method preserves the underlying biological heterogeneity. Our proposed pipeline opens up the possibility of analyzing existing, easily accessible H&E stained histology images from a genomics point of view without physically performing gene expression profiling and empowers potential biological discovery from H&E stained histology images. Code is available at: https://github.com/SichenZhu/Stem.

Deep Learning · Generative Models and Autoencoders

Valerii Iakovlev, Harri Lähdesmäki

Spatiotemporal dynamics models are fundamental for various domains, from heat propagation in materials to oceanic and atmospheric flows. However, currently available neural network-based spatiotemporal modeling approaches fall short when faced with data that is collected randomly over time and space, as is often the case with sensor networks in real-world applications like crowdsourced earthquake detection or pollution monitoring. In response, we developed a new method that can effectively learn spatiotemporal dynamics from such point process observations. Our model integrates techniques from neural differential equations, neural point processes, implicit neural representations and amortized variational inference to model both the dynamics of the system and the probabilistic locations and timings of observations. It outperforms existing methods on challenging spatiotemporal datasets by offering substantial improvements in predictive accuracy and computational efficiency, making it a useful tool for modeling and understanding complex dynamical systems observed under realistic, unconstrained conditions.

Theory · Probabilistic Methods

Majid Daliri, Juliana Freire, Danrong Li, Christopher Musco

We revisit the well-studied problem of approximating a matrix product, $\bv{A}^T\bv{B}$, based on small space sketches $\mathcal{S}(\bv{A})$ and $\mathcal{S}(\bv{B})$ of $\bv{A} \in \R^{n \times d}$ and $\bv{B}\in \R^{n \times m}$. We are interested in the setting where the sketches must be computed independently of each other, except for the use of a shared random seed. We prove that, when $\bv{A}$ and $\bv{B}$ are sparse, methods based on \emph{coordinated random sampling} can outperform classical linear sketching approaches, like Johnson-Lindenstrauss Projection or CountSketch. For example, to obtain Frobenius norm error $\epsilon\|\bv{A}\|_F\|\bv{B}\|_F$, coordinated sampling requires sketches of size $O(s/\epsilon^2)$ when $\bv{A}$ and $\bv{B}$ have at most $s \leq d,m$ non-zeros per row. In contrast, linear sketching leads to sketches of size $O(d/\epsilon^2)$ and $O(m/\epsilon^2)$ for $\bv{A}$ and $\bv{B}$. We empirically evaluate our approach on two applications: 1) distributed linear regression in databases, a problem motivated by tasks like dataset discovery and augmentation, and 2) approximating attention matrices in transformer-based language models. In both cases, our sampling algorithms yield an order of magnitude improvement over linear sketching.

Deep Learning · Large Language Models

Jonathan Light, Min Cai, Weiqin Chen, Guanzhi Wang, Xiusi Chen, Wei Cheng, Yisong Yue, Ziniu Hu

Traditional reinforcement learning and planning require a lot of data and training to develop effective strategies. On the other hand, large language models (LLMs) can generalize well and perform tasks without prior training but struggle with complex planning and decision-making. We introduce **STRATEGIST**, a new approach that combines the strengths of both methods. It uses LLMs to generate and update high-level strategies in text form, while a Monte Carlo Tree Search (MCTS) algorithm refines and executes them. STRATEGIST is a general framework that optimizes strategies through self-play simulations without requiring any training data. We test STRATEGIST in competitive, multi-turn games with partial information, such as **Game of Pure Strategy (GOPS)** and **The Resistance: Avalon**, a multi-agent hidden-identity discussion game. Our results show that STRATEGIST-based agents outperform traditional reinforcement learning models, other LLM-based methods, and existing LLM agents while achieving performance levels comparable to human players.

Deep Learning · Large Language Models

Zehan Qi, Xiao Liu, Iat Long Iong, Hanyu Lai, Xueqiao Sun, Jiadai Sun, Xinyue Yang, Yu Yang, Shuntian Yao, Wei Xu 等

Large language models (LLMs) have shown remarkable potential as autonomous agents, particularly in web-based tasks. However, existing LLM web agents face significant limitations: high-performing agents rely on expensive proprietary LLM APIs, while open LLMs lack the necessary decision-making capabilities. This paper introduces WebRL, a novel self-evolving online curriculum reinforcement learning framework designed to train high-performance web agents using open LLMs. Our approach addresses key challenges in this domain, including the scarcity of training tasks, sparse feedback signals, and policy distribution drift in online learning. WebRL incorporates a self-evolving curriculum that generates new tasks from unsuccessful attempts, a robust outcome-supervised reward model (ORM), and adaptive reinforcement learning strategies to ensure consistent improvement. We apply WebRL to transform Llama-3.1 models into proficient web agents, achieving remarkable results on the WebArena-Lite benchmark. Our Llama-3.1-8B agent improves from an initial 4.8\% success rate to 42.4\%, while the Llama-3.1-70B agent achieves a 47.3\% success rate across five diverse websites. These results surpass the performance of GPT-4-Turbo (17.6\%) by over 160\% relatively and significantly outperform previous state-of-the-art web agents trained on open LLMs (AutoWebGLM, 18.2\%). Our findings demonstrate WebRL's effectiveness in bridging the gap between open and proprietary LLM-based web agents, paving the way for more accessible and powerful autonomous web interaction systems.

Yunlu Yan, Chun-Mei Feng, Wangmeng Zuo, Salman Khan, Lei Zhu, Yong Liu

Non-Independent and Identically Distributed (Non-IID) training data significantly challenge federated learning (FL), impairing the performance of the global model in distributed frameworks. Inspired by the superior performance and generalizability of language-driven representation learning in centralized settings, we explore its potential to enhance FL for handling non-IID data. In specific, this paper introduces FedGLCL, a novel language-driven FL framework for image-text learning that uniquely integrates global language and local image features through contrastive learning, offering a new approach to tackle non-IID data in FL. FedGLCL redefines FL by avoiding separate local training models for each client. Instead, it uses contrastive learning to harmonize local image features with global textual data, enabling uniform feature learning across different local models. The utilization of a pre-trained text encoder in FedGLCL serves a dual purpose: it not only reduces the variance in local feature representations within FL by providing a stable and rich language context but also aids in mitigating overfitting, particularly to majority classes, by leveraging broad linguistic knowledge. Extensive experiments show that FedGLCL significantly outperforms state-of-the-art FL algorithms across different non-IID scenarios.

Theory · Optimization

Yifan Yang, Hao Ban, Minhui Huang, Shiqian Ma, Kaiyi Ji

Bilevel optimization has recently attracted considerable attention due to its abundant applications in machine learning problems. However, existing methods rely on prior knowledge of problem parameters to determine stepsizes, resulting in significant effort in tuning stepsizes when these parameters are unknown. In this paper, we propose two novel tuning-free algorithms, D-TFBO and S-TFBO. D-TFBO employs a double-loop structure with stepsizes adaptively adjusted by the "inverse of cumulative gradient norms" strategy. S-TFBO features a simpler fully single-loop structure that updates three variables simultaneously with a theory-motivated joint design of adaptive stepsizes for all variables. We provide a comprehensive convergence analysis for both algorithms and show that D-TFBO and S-TFBO respectively require $\mathcal{O}(\frac{1}{\epsilon})$ and $\mathcal{O}(\frac{1}{\epsilon}\log^4(\frac{1}{\epsilon}))$ iterations to find an $\epsilon$-accurate stationary point, (nearly) matching their well-tuned counterparts using the information of problem parameters. Experiments on various problems show that our methods achieve performance comparable to existing well-tuned approaches, while being more robust to the selection of initial stepsizes. To the best of our knowledge, our methods are the first to completely eliminate the need for stepsize tuning, while achieving theoretical guarantees.

Applications · Robotics

Weitai Kang, Mengxue Qu, Jyoti Kini, Yunchao Wei, Mubarak Shah, Yan Yan

In real-life scenarios, humans seek out objects in the 3D world to fulfill their daily needs or intentions. This inspires us to introduce 3D intention grounding, a new task in 3D object detection employing RGB-D, based on human intention, such as "I want something to support my back." Closely related, 3D visual grounding focuses on understanding human reference. To achieve detection based on human intention, it relies on humans to observe the scene, reason out the target that aligns with their intention ("pillow" in this case), and finally provide a reference to the AI system, such as "A pillow on the couch". Instead, 3D intention grounding challenges AI agents to automatically observe, reason and detect the desired target solely based on human intention. To tackle this challenge, we introduce the new Intent3D dataset, consisting of 44,990 intention texts associated with 209 fine-grained classes from 1,042 scenes of the ScanNet dataset. We also establish several baselines based on different language-based 3D object detection models on our benchmark. Finally, we propose IntentNet, our unique approach, designed to tackle this intention-based detection problem. It focuses on three key aspects: intention understanding, reasoning to identify object candidates, and cascaded adaptive learning that leverages the intrinsic priority logic of different losses for multiple objective optimization.

Applications · Computer Vision

Yixuan Zhou, Long Bai, Sijia Cai, Bing Deng, Xing Xu, Heng Tao Shen

Multimodal Large Language Models (MLLMs) have demonstrated impressive performance in general visual understanding tasks. However, their potential for high-level, fine-grained comprehension, such as anomaly understanding, remains unexplored. Focusing on traffic accidents, a critical and practical scenario within anomaly understanding, we investigate the advanced capabilities of MLLMs and propose TABot, a multimodal MLLM specialized for accident-related tasks. To facilitate this, we first construct TAU-106K, a large-scale multimodal dataset containing 106K traffic accident videos and images collected from academic benchmarks and public platforms. The dataset is meticulously annotated through a video-to-image annotation pipeline to ensure comprehensive and high-quality labels. Building upon TAU-106K, we train TABot using a two-step approach designed to integrate multi-granularity tasks, including accident recognition, spatial-temporal grounding, and an auxiliary description task to enhance the model's understanding of accident elements. Extensive experiments demonstrate TABot's superior performance in traffic accident understanding, highlighting not only its capabilities in high-level anomaly comprehension but also the robustness of the TAU-106K benchmark. Our code and data will be available at https://github.com/cool-xuan/TABot.

Dongyoung Kim, Kimin Lee, Jinwoo Shin, Jaehyung Kim

Aligning large language models (LLMs) with human preferences becomes a key component to obtaining state-of-the-art performance, but it yields a huge cost to construct a large human-annotated preference dataset. To tackle this problem, we propose a new framework, Spread Preference Annotation with direct preference judgment (SPA), that boosts the alignment of LLMs using only a very small amount of human-annotated preference data.Our key idea is leveraging the human prior knowledge within the small (seed) data and progressively improving the alignment of LLM, by iteratively generating the responses and learning from them with the self-annotated preference data.To be specific, we propose to derive the preference label from the logits of LLM to explicitly extract the model's inherent preference. Compared to the previous approaches using external reward models or implicit in-context learning, we observe that the proposed approach is significantly more effective.In addition, we introduce a noise-aware preference learning algorithm to mitigate the risk of low quality within generated preference data.Our experimental results demonstrate that the proposed framework significantly boosts the alignment of LLMs.For example, we achieve superior alignment performance on AlpacaEval 2.0 with only 3.3% of the ground-truth preference labels in the Ultrafeedback data compared to the cases using the entire data or state-of-the-art baselines.

Deep Learning · Large Language Models

Qintong Li, Jiahui Gao, Sheng Wang, Renjie Pi, Xueliang Zhao, Chuan Wu, Xin Jiang, Zhenguo Li, Lingpeng Kong

Large language models (LLMs) have significantly benefited from training on diverse, high-quality task-specific data, leading to impressive performance across a range of downstream applications. Current methods often rely on human-annotated data or predefined task templates to direct powerful LLMs in synthesizing task-relevant data for effective model training. However, this dependence on manually designed components may constrain the scope of generated data, potentially overlooking critical edge cases or novel scenarios that could challenge the model. In this paper, we present a novel approach, ReverseGen, designed to automatically generate effective training samples that expose the weaknesses of LLMs. Specifically, we introduce a dedicated proposer trained to produce queries that lead target models to generate unsatisfactory responses. These failure-inducing queries are then used to construct training data, helping to address the models' shortcomings and improve overall performance. Our approach is flexible and can be applied to models of various scales (3B, 7B, and 8B). We evaluate ReverseGen on three key applications—safety, honesty, and math—demonstrating that our generated data is both highly effective and diverse. Models fine-tuned with ReverseGen-generated data consistently outperform those trained on human-annotated or general model-generated data, offering a new perspective on data synthesis for task-specific LLM enhancement.

Qianggang Ding, Santiago Miret, Bang Liu

Material discovery is a critical research area with profound implications for various industries. In this work, we introduce MatExpert, a novel framework that leverages Large Language Models (LLMs) and contrastive learning to accelerate the discovery and design of new solid-state materials. Inspired by the workflow of human materials design experts, our approach integrates three key stages: retrieval, transition, and generation. First, in the retrieval stage, MatExpert identifies an existing material that closely matches the desired criteria. Second, in the transition stage, MatExpert outlines the necessary modifications to transform this material formulation to meet specific requirements outlined by the initial user query. Third, in the generation state, MatExpert performs detailed computations and structural generation to create a new material based on the provided information. Our experimental results demonstrate that MatExpert outperforms state-of-the-art methods in material generation tasks, achieving superior performance across various metrics including validity, distribution, and stability. As such, MatExpert represents a meaningful advancement in computational material discovery using langauge-based generative models.