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Neuroscience, Cognitive Science

Abhiram Iyer, Sarthak Chandra, Sugandha Sharma, Ila Fiete

Grid cells in the medial entorhinal cortex create remarkable periodic maps of explored space during navigation. Recent studies show that they form similar maps of abstract cognitive spaces. Examples of such abstract environments include auditory tone sequences in which the pitch is continuously varied or images in which abstract features are continuously deformed (e.g., a cartoon bird whose legs stretch and shrink). Here, we hypothesize that the brain generalizes how it maps spatial domains to mapping abstract spaces. To sidestep the computational cost of learning representations for each high-dimensional sensory input, the brain extracts self-consistent, low-dimensional descriptions of displacements across abstract spaces, leveraging the spatial velocity integration of grid cells to efficiently build maps of different domains.Our neural network model for abstract velocity extraction factorizes the content of these abstract domains from displacements within the domains to generate content-independent and self-consistent, low-dimensional velocity estimates. Crucially, it uses a self-supervised geometric consistency constraint that requires displacements along closed loop trajectories to sum to zero, an integration that is itself performed by the downstream grid cell circuit over learning. This process results in high fidelity estimates of velocities and allowed transitions in abstract domains, a crucial prerequisite for efficient map generation in these high-dimensional environments. We also show how our method outperforms traditional dimensionality reduction and deep-learning based motion extraction networks on the same set of tasks.This is the first neural network model to explain how grid cells can flexibly represent different abstract spaces and makes the novel prediction that they should do so while maintaining their population correlation and manifold structure across domains. Fundamentally, our model sheds light on the mechanistic origins of cognitive flexibility and transfer of representations across vastly different domains in brains, providing a potential self-supervised learning (SSL) framework for leveraging similar ideas in transfer learning and data-efficient generalization in machine learning and robotics.

Deep Learning · Self-Supervised Learning

Xiangdong Zhang, Shaofeng Zhang, Junchi Yan

Masked autoencoder has been widely explored in point cloud self-supervised learning, whereby the point cloud is generally divided into visible and masked parts. These methods typically include an encoder accepting visible patches (normalized) and corresponding patch centers (position) as input, with the decoder accepting the output of the encoder and the centers (position) of the masked parts to reconstruct each point in the masked patches. Then, the pre-trained encoders are used for downstream tasks. In this paper, we show a motivating empirical result that when directly feeding the centers of masked patches to the decoder without information from the encoder, it still reconstructs well. In other words, the centers of patches are important and the reconstruction objective does not necessarily rely on representations of the encoder, thus preventing the encoder from learning semantic representations. Based on this key observation, we propose a simple yet effective method, $i.e.$, learning to \textbf{P}redict \textbf{C}enters for \textbf{P}oint \textbf{M}asked \textbf{A}uto\textbf{E}ncoders (\textbf{PCP-MAE}) which guides the model to learn to predict the significant centers and use the predicted centers to replace the directly provided centers. Specifically, we propose a Predicting Center Module (PCM) that shares parameters with the original encoder with extra cross-attention to predict centers. Our method is of high pre-training efficiency compared to other alternatives and achieves great improvement over Point-MAE, particularly surpassing it by \textbf{5.50\% on OBJ-BG, 6.03\% on OBJ-ONLY, and 5.17\% on PB-T50-RS} for 3D object classification on the ScanObjectNN dataset. The code is available at \url{https://github.com/aHapBean/PCP-MAE}.

Generative Models · Diffusion models

Junkun Chen, Yu-Xiong Wang

This paper proposes ProEdit - a simple yet effective framework for high-quality 3D scene editing guided by diffusion distillation in a novel progressive manner. Inspired by the crucial observation that multi-view inconsistency in scene editing is rooted in the diffusion model’s large feasible output space (FOS), our framework controls the size of FOS and reduces inconsistency by decomposing the overall editing task into several subtasks, which are then executed progressively on the scene. Within this framework, we design a difficulty-aware subtask decomposition scheduler and an adaptive 3D Gaussian splatting (3DGS) training strategy, ensuring high efficiency in performing each subtask. Extensive evaluation shows that our ProEdit achieves state-of-the-art results in various scenes and challenging editing tasks, all through a simple framework without any expensive or sophisticated add-ons like distillation losses, components, or training procedures. Notably, ProEdit also provides a new way to preview, control, and select the aggressivity of editing operation during the editing process.

Optimization · Optimization and Learning under Uncertainty

Taeyoung Yun, Sujin Yun, Jaewoo Lee, Jinkyoo Park

Optimizing complex and high-dimensional black-box functions is ubiquitous in science and engineering fields. Unfortunately, the online evaluation of these functions is restricted due to time and safety constraints in most cases. In offline model-based optimization (MBO), we aim to find a design that maximizes the target function using only a pre-existing offline dataset. While prior methods consider forward or inverse approaches to address the problem, these approaches are limited by conservatism and the difficulty of learning highly multi-modal mappings. Recently, there has been an emerging paradigm of learning to improve solutions with synthetic trajectories constructed from the offline dataset. In this paper, we introduce a novel conditional generative modeling approach to produce trajectories toward high-scoring regions. First, we construct synthetic trajectories toward high-scoring regions using the dataset while injecting locality bias for consistent improvement directions. Then, we train a conditional diffusion model to generate trajectories conditioned on their scores. Lastly, we sample multiple trajectories from the trained model with guidance to explore high-scoring regions beyond the dataset and select high-fidelity designs among generated trajectories with the proxy function. Extensive experiment results demonstrate that our method outperforms competitive baselines on Design-Bench and its practical variants. The code is publicly available in \url{https://github.com/dbsxodud-11/GTG}.

Xiaoyu Kong, Jiancan Wu, An Zhang, Leheng Sheng, Hui Lin, Xiang Wang, Xiangnan He

Sequential recommendation systems predict the next interaction item based on users' past interactions, aligning recommendations with individual preferences. Leveraging the strengths of Large Language Models (LLMs) in knowledge comprehension and reasoning, recent approaches are eager to apply LLMs to sequential recommendation. A common paradigm is converting user behavior sequences into instruction data, and fine-tuning the LLM with parameter-efficient fine-tuning (PEFT) methods like Low-Rank Adaption (LoRA). However, the uniform application of LoRA across diverse user behaviors is insufficient to capture individual variability, resulting in negative transfer between disparate sequences.To address these challenges, we propose Instance-wise LoRA (iLoRA). We innovatively treat the sequential recommendation task as a form of multi-task learning, integrating LoRA with the Mixture of Experts (MoE) framework. This approach encourages different experts to capture various aspects of user behavior. Additionally, we introduce a sequence representation guided gate function that generates customized expert participation weights for each user sequence, which allows dynamic parameter adjustment for instance-wise recommendations. In sequential recommendation, iLoRA achieves an average relative improvement of 11.4\% over basic LoRA in the hit ratio metric, with less than a 1\% relative increase in trainable parameters.Extensive experiments on three benchmark datasets demonstrate the effectiveness of iLoRA, highlighting its superior performance compared to existing methods in mitigating negative transfer and improving recommendation accuracy.Our data and code are available at https://github.com/AkaliKong/iLoRA.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Fang Wu, Shuting Jin, Siyuan Li, Stan Z. Li

Machine learning catalyzes a revolution in chemical and biological science. However, its efficacy is heavily dependent on the availability of labeled data, and annotating biochemical data is extremely laborious. To surmount this data sparsity challenge, we present an instructive learning algorithm named InstructMol to measure pseudo-labels' reliability and help the target model leverage large-scale unlabeled data. InstructMol does not require transferring knowledge between multiple domains, which avoids the potential gap between the pretraining and fine-tuning stages. We demonstrated the high accuracy of InstructMol on several real-world molecular datasets and out-of-distribution (OOD) benchmarks.

Trustworthy Machine Learning

Jonathan Hayase, Ema Borevković, Nicholas Carlini, Florian Tramer, Milad Nasr

Recent work has shown it is possible to construct adversarial examples that cause aligned language models to emit harmful strings or perform harmful behavior.Existing attacks work either in the white-box setting (with full access to the model weights), or through _transferability_: the phenomenon that adversarial examples crafted on one model often remain effective on other models.We improve on prior work with a _query-based_ attack that leverages API access to a remote language model to construct adversarial examples that cause the model to emit harmful strings with (much) higher probability than with transfer-only attacks.We validate our attack on GPT-3.5 and OpenAI's safety classifier; we can cause GPT-3.5 to emit harmful strings that current transfer attacks fail at, and we can evade the OpenAI and Llama Guard safety classifiers with nearly 100% probability.

Time Series

Junru Chen, Tianyu Cao, Jing Xu, Jiahe Li, Zhilong Chen, Tao Xiao, YANG YANG

Time Series Classification (TSC) encompasses two settings: classifying entire sequences or classifying segmented subsequences. The raw time series for segmented TSC usually contain Multiple classes with Varying Duration of each class (MVD). Therefore, the characteristics of MVD pose unique challenges for segmented TSC, yet have been largely overlooked by existing works. Specifically, there exists a natural temporal dependency between consecutive instances (segments) to be classified within MVD. However, mainstream TSC models rely on the assumption of independent and identically distributed (i.i.d.), focusing on independently modeling each segment. Additionally, annotators with varying expertise may provide inconsistent boundary labels, leading to unstable performance of noise-free TSC models. To address these challenges, we first formally demonstrate that valuable contextual information enhances the discriminative power of classification instances. Leveraging the contextual priors of MVD at both the data and label levels, we propose a novel consistency learning framework Con4m, which effectively utilizes contextual information more conducive to discriminating consecutive segments in segmented TSC tasks, while harmonizing inconsistent boundary labels for training. Extensive experiments across multiple datasets validate the effectiveness of Con4m in handling segmented TSC tasks on MVD. The source code is available at https://github.com/MrNobodyCali/Con4m.

Generative Models · Diffusion models

Weimin Bai, Yifei Wang, Wenzheng Chen, He Sun

Diffusion models excel in solving imaging inverse problems due to their ability to model complex image priors. However, their reliance on large, clean datasets for training limits their practical use where clean data is scarce. In this paper, we propose EMDiffusion, an expectation-maximization (EM) approach to train diffusion models from corrupted observations. Our method alternates between reconstructing clean images from corrupted data using a known diffusion model (E-step) and refining diffusion model weights based on these reconstructions (M-step). This iterative process leads the learned diffusion model to gradually converge to a local optimum, that is, to approximate the true clean data distribution. We validate our method through extensive experiments on diverse computational imaging tasks, including random inpainting, denoising, and deblurring, achieving new state-of-the-art performance.

Causality

Tianyu Chen, Kevin Bello, Francesco Locatello, Bryon Aragam, Pradeep Ravikumar

We consider the linear causal representation learning setting where we observe a linear mixing of $d$ unknown latent factors, which follow a linear structural causal model. Recent work has shown that it is possible to recover the latent factors as well as the underlying structural causal model over them, up to permutation and scaling, provided that we have at least $d$ environments, each of which corresponds to perfect interventions on a single latent node (factor). After this powerful result, a key open problem faced by the community has been to relax these conditions: allow for coarser than perfect single-node interventions, and allow for fewer than $d$ of them, since the number of latent factors $d$ could be very large. In this work, we consider precisely such a setting, where we allow a smaller than $d$ number of environments, and also allow for very coarse interventions that can very coarsely \textit{change the entire causal graph over the latent factors}. On the flip side, we relax what we wish to extract to simply the \textit{list of nodes that have shifted between one or more environments}. We provide a surprising identifiability result that it is indeed possible, under some very mild standard assumptions, to identify the set of shifted nodes. Our identifiability proof moreover is a constructive one: we explicitly provide necessary and sufficient conditions for a node to be a shifted node, and show that we can check these conditions given observed data. Our algorithm lends itself very naturally to the sample setting where instead of just interventional distributions, we are provided datasets of samples from each of these distributions. We corroborate our results on both synthetic experiments as well as an interesting psychometric dataset. The code can be found at https://github.com/TianyuCodings/iLCS.

Graph Neural Networks

George Ma, Yifei Wang, Derek Lim, Stefanie Jegelka, Yisen Wang

In many applications, we desire neural networks to exhibit invariance or equivariance to certain groups due to symmetries inherent in the data. Recently, frame-averaging methods emerged to be a unified framework for attaining symmetries efficiently by averaging over input-dependent subsets of the group, i.e., frames. What we currently lack is a principled understanding of the design of frames. In this work, we introduce a canonicalization perspective that provides an essential and complete view of the design of frames. Canonicalization is a classic approach for attaining invariance by mapping inputs to their canonical forms. We show that there exists an inherent connection between frames and canonical forms. Leveraging this connection, we can efficiently compare the complexity of frames as well as determine the optimality of certain frames. Guided by this principle, we design novel frames for eigenvectors that are strictly superior to existing methods --- some are even optimal --- both theoretically and empirically. The reduction to the canonicalization perspective further uncovers equivalences between previous methods. These observations suggest that canonicalization provides a fundamental understanding of existing frame-averaging methods and unifies existing equivariant and invariant learning methods. Code is available at https://github.com/PKU-ML/canonicalization.

Reinforcement Learning · Everything Else

Rui Yang, Ruomeng Ding, Yong Lin, Huan Zhang, Tong Zhang

Reward models trained on human preference data have been proven to effectively align Large Language Models (LLMs) with human intent within the framework of reinforcement learning from human feedback (RLHF). However, current reward models have limited generalization capabilities to unseen prompts and responses, which can lead to an unexpected phenomenon known as reward over-optimization, resulting in a decline in actual performance due to excessive optimization of rewards. While previous research has advocated for constraining policy optimization, our study introduces a novel approach to enhance the reward model's generalization ability against distribution shifts by regularizing the hidden states. Specifically, we retain the base model's language model head and incorporate a suite of text-generation losses to preserve the hidden states' text-generation capabilities, while concurrently learning a reward head behind the same hidden states. Our experimental results demonstrate that the introduced regularization technique markedly improves the accuracy of learned reward models across a variety of out-of-distribution (OOD) tasks and effectively alleviates the over-optimization issue in RLHF, offering a more reliable and robust preference learning paradigm.

Generative Models · Misc

Federico Mora, Justin Wong, Haley Lepe, Sahil Bhatia, Karim Elmaaroufi, George Varghese, Joseph Gonzalez, Elizabeth Polgreen, Sanjit Seshia

Recent advances in large language models (LLMs) for code applications have demonstrated remarkable zero-shot fluency and instruction following on challenging code related tasks ranging from test case generation to self-repair. Unsurprisingly, however, models struggle to compose syntactically valid programs in programming languages unrepresented in pre-training, referred to as very low-resource Programming Languages (VLPLs). VLPLs appear in crucial settings, including domain-specific languages for internal tools, tool-chains for legacy languages, and formal verification frameworks. Inspired by a technique called natural programming elicitation, we propose designing an intermediate language that LLMs ``naturally'' know how to use and which can be automatically compiled to a target VLPL. When LLMs generate code that lies outside of this intermediate language, we use compiler techniques to repair the code into programs in the intermediate language. Overall, we introduce _synthetic programming elicitation and compilation_ (SPEAC), an approach that enables LLMs to generate syntactically valid code even for VLPLs. We empirically evaluate the performance of SPEAC in a case study for the UCLID5 formal verification language and find that, compared to existing retrieval and fine-tuning baselines, SPEAC produces syntactically correct programs more frequently and without sacrificing semantic correctness.

Computational Biology

Zuobai Zhang, Pascal Notin, Yining Huang, Aurelie Lozano, Vijil Chenthamarakshan, Debora Marks, Payel Das, Jian Tang

Designing novel functional proteins crucially depends on accurately modeling their fitness landscape. Given the limited availability of functional annotations from wet-lab experiments, previous methods have primarily relied on self-supervised models trained on vast, unlabeled protein sequence or structure datasets. While initial protein representation learning studies solely focused on either sequence or structural features, recent hybrid architectures have sought to merge these modalities to harness their respective strengths. However, these sequence-structure models have so far achieved only incremental improvements when compared to the leading sequence-only approaches, highlighting unresolved challenges effectively leveraging these modalities together. Moreover, the function of certain proteins is highly dependent on the granular aspects of their surface topology, which have been overlooked by prior models.To address these limitations, we introduce the Sequence-Structure-Surface Fitness (**S3F**) model — a novel multimodal representation learning framework that integrates protein features across several scales. Our approach combines sequence representations from a protein language model with Geometric Vector Perceptron networks encoding protein backbone and detailed surface topology. The proposed method achieves state-of-the-art fitness prediction on the ProteinGym benchmark encompassing 217 substitution deep mutational scanning assays, and provides insights into the determinants of protein function.Our code is at https://github.com/DeepGraphLearning/S3F.

Reinforcement Learning · Batch Offline

Jaewoo Lee, Sujin Yun, Taeyoung Yun, Jinkyoo Park

Offline Reinforcement Learning (Offline RL) presents challenges of learning effective decision-making policies from static datasets without any online interactions. Data augmentation techniques, such as noise injection and data synthesizing, aim to improve Q-function approximation by smoothing the learned state-action region. However, these methods often fall short of directly improving the quality of offline datasets, leading to suboptimal results. In response, we introduce GTA, Generative Trajectory Augmentation, a novel generative data augmentation approach designed to enrich offline data by augmenting trajectories to be both high-rewarding and dynamically plausible. GTA applies a diffusion model within the data augmentation framework. GTA partially noises original trajectories and then denoises them with classifier-free guidance via conditioning on amplified return value. Our results show that GTA, as a general data augmentation strategy, enhances the performance of widely used offline RL algorithms across various tasks with unique challenges. Furthermore, we conduct a quality analysis of data augmented by GTA and demonstrate that GTA improves the quality of the data. Our code is available at https://github.com/Jaewoopudding/GTA

Xing Cui, Peipei Li, Zekun Li, Xuannan Liu, Yueying Zou, Zhaofeng He

Flexible and accurate drag-based editing is a challenging task that has recently garnered significant attention. Current methods typically model this problem as automatically learning "how to drag" through point dragging and often produce one deterministic estimation, which presents two key limitations: 1) Overlooking the inherently ill-posed nature of drag-based editing, where multiple results may correspond to a given input, as illustrated in Fig.1; 2) Ignoring the constraint of image quality, which may lead to unexpected distortion.To alleviate this, we propose LucidDrag, which shifts the focus from "how to drag" to "what-then-how" paradigm. LucidDrag comprises an intention reasoner and a collaborative guidance sampling mechanism. The former infers several optimal editing strategies, identifying what content and what semantic direction to be edited. Based on the former, the latter addresses "how to drag" by collaboratively integrating existing editing guidance with the newly proposed semantic guidance and quality guidance.Specifically, semantic guidance is derived by establishing a semantic editing direction based on reasoned intentions, while quality guidance is achieved through classifier guidance using an image fidelity discriminator.Both qualitative and quantitative comparisons demonstrate the superiority of LucidDrag over previous methods.

Multimodal Models

Kaihang Pan, Zhaoyu Fan, Juncheng Li, Qifan Yu, Hao Fei, Siliang Tang, Richang Hong, Hanwang Zhang, QIANRU SUN

The swift advancement in Multimodal LLMs (MLLMs) also presents significant challenges for effective knowledge editing. Current methods, including intrinsic knowledge editing and external knowledge resorting, each possess strengths and weaknesses, struggling to balance the desired properties of reliability, generality, and locality when applied to MLLMs. In this paper, we propose \textbf{UniKE}, a novel multimodal editing method that establishes a unified perspective and paradigm for intrinsic knowledge editing and external knowledge resorting. Both types of knowledge are conceptualized as vectorized key-value memories, with the corresponding editing processes resembling the assimilation and accommodation phases of human cognition, conducted at the same semantic levels. Within such a unified framework, we further promote knowledge collaboration by disentangling the knowledge representations into the semantic and truthfulness spaces. Extensive experiments validate the effectiveness of our method, which ensures that the post-edit MLLM simultaneously maintains excellent reliability, generality, and locality. The code for UniKE is available at https://github.com/beepkh/UniKE.

Qi Song, Tianxiang Gong, Shiqi Gao, Haoyi Zhou, Jianxin Li

Multimodal contrastive learning (MCL) has recently demonstrated significant success across various tasks. However, the existing MCL treats all negative samples equally and ignores the potential semantic association with positive samples, which limits the model's ability to achieve fine-grained alignment. In multi-view scenarios, MCL tends to prioritize shared information while neglecting modality-specific unique information across different views, leading to feature suppression and suboptimal performance in downstream tasks. To address these limitations, we propose a novel contrastive framework name *QUEST: Quadruple Multimodal Contrastive Learning with Constraints and Self-Penalization*. In the QUEST framework, we propose quaternion contrastive objectives and orthogonal constraints to extract sufficient unique information. Meanwhile, a shared information-guided penalization is introduced to ensure that shared information does not excessively influence the optimization of unique information. Our method leverages quaternion vector spaces to simultaneously optimize shared and unique information. Experiments on multiple datasets show that our method achieves superior performance in multimodal contrastive learning benchmarks. On public benchmark, our approach achieves state-of-the-art performance, and on synthetic shortcut datasets, we outperform existing baseline methods by an average of 97.95\% on the CLIP model.

Optimization · Convex

David Woodruff, Taisuke Yasuda

We give a faster algorithm for computing an approximate John ellipsoid around $n$ points in $d$ dimensions. The best known prior algorithms are based on repeatedly computing the leverage scores of the points and reweighting them by these scores (Cohen et al., 2019). We show that this algorithm can be substantially sped up by delaying the computation of high accuracy leverage scores by using sampling, and then later computing multiple batches of high accuracy leverage scores via fast rectangular matrix multiplication. We also give low-space streaming algorithms for John ellipsoids using similar ideas.

Deep Learning · Representation Learning

Ruoxue Liu, Linjiajie Fang, Wenjia Wang, Bingyi Jing

Tabular data is widely utilized in a wide range of real-world applications. The challenge of few-shot learning with tabular data stands as a crucial problem in both industry and academia, due to the high cost or even impossibility of annotating additional samples. However, the inherent heterogeneity of tabular features, combined with the scarcity of labeled data, presents a significant challenge in tabular few-shot classification. In this paper, we propose a novel approach named Diffusion-based Representation with Random Distance matching (D2R2) for tabular few-shot learning. D2R2 leverages the powerful expression ability of diffusion models to extract essential semantic knowledge crucial for denoising process. This semantic knowledge proves beneficial in few-shot downstream tasks. During the training process of our designed diffusion model, we introduce a random distance matching to preserve distance information in the embeddings, thereby improving effectiveness for classification. During the classification stage, we introduce an instance-wise iterative prototype scheme to improve performance by accommodating the multimodality of embeddings and increasing clustering robustness. Our experiments reveal the significant efficacy of D2R2 across various tabular few-shot learning benchmarks, demonstrating its state-of-the-art performance in this field.