mtybilly/Instruct2DS huggingface dataset:
LRM-Zero: Training Large Reconstruction Models with Synthesized Data
Authors: Sai Bi, Zhixin Shu, Kai Zhang, Zexiang Xu, Yi Zhou, Sören Pirk, Arie Kaufman, Xin Sun, Hao Tan Desai Xie
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We present LRM-Zero, a Large Reconstruction Model (LRM) trained entirely on synthesized 3D data, achieving high-quality sparse-view 3D reconstruction. The core of LRM-Zero is our procedural 3D dataset, Zeroverse, which is automatically synthesized from simple primitive shapes with random texturing and augmentations (e.g., height fields, boolean differences, and wireframes). Unlike previous 3D datasets (e.g., Objaverse) which are often captured or crafted by humans to approximate real 3D data, Zeroverse completely ignores realistic global semantics but is rich in complex geometric and texture details that are locally similar to or even more intricate than real objects. We demonstrate that our LRM-Zero, trained with our fully synthesized Zeroverse, can achieve high visual quality in the reconstruction of real-world objects, competitive with models trained on Objaverse. We also analyze several critical design choices of Zeroverse that contribute to LRM-Zero's capability and training stability. Our work demonstrates that 3D reconstruction, one of the core tasks in 3D vision, can potentially be addressed without the semantics of real-world objects. The Zeroverse's procedural synthesis code and interactive visualization are available at: https://desaixie.github.io/lrm-zero/.
Uncertainty-aware Fine-tuning of Segmentation Foundation Models
Authors: Brian Price, Jason Kuen, Yifei Fan, Zijun Wei, Luis Figueroa, Krzysztof J. Geras, Carlos Fernandez-Granda Kangning Liu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The Segment Anything Model (SAM) is a large-scale foundation model that has revolutionized segmentation methodology. Despite its impressive generalization ability, the segmentation accuracy of SAM on images with intricate structures is often unsatisfactory. Recent works have proposed lightweight fine-tuning using high-quality annotated data to improve accuracy on such images. However, here we provide extensive empirical evidence that this strategy leads to forgetting how to "segment anything": these models lose the original generalization abilities of SAM, in the sense that they perform worse for segmentation tasks not represented in the annotated fine-tuning set. To improve performance without forgetting, we introduce a novel framework that combines high-quality annotated data with a large unlabeled dataset. The framework relies on two methodological innovations. First, we quantify the uncertainty in the SAM pseudo labels associated with the unlabeled data and leverage it to perform uncertainty-aware fine-tuning. Second, we encode the type of segmentation task associated with each training example using a $\textit{task prompt}$ to reduce ambiguity. We evaluated the proposed Segmentation with Uncertainty Model (SUM) on a diverse test set consisting of 14 public benchmarks, where it achieves state-of-the-art results. Notably, our method consistently surpasses SAM by 3-6 points in mean IoU and 4-7 in mean boundary IoU across point-prompt interactive segmentation rounds. Code is available at https://github.com/Kangningthu/SUM
Learning via Surrogate PAC-Bayes
Authors: Roman Moscoviz, Benjamin Guedj Antoine Picard-Weibel
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: PAC-Bayes learning is a comprehensive setting for (i) studying the generalisation ability of learning algorithms and (ii) deriving new learning algorithms by optimising a generalisation bound. However, optimising generalisation bounds might not always be viable for tractable or computational reasons, or both. For example, iteratively querying the empirical risk might prove computationally expensive.In response, we introduce a novel principled strategy for building an iterative learning algorithm via the optimisation of a sequence of surrogate training objectives, inherited from PAC-Bayes generalisation bounds. The key argument is to replace the empirical risk (seen as a function of hypotheses) in the generalisation bound by its projection onto a constructible low dimensional functional space: these projections can be queried much more efficiently than the initial risk. On top of providing that generic recipe for learning via surrogate PAC-Bayes bounds, we (i) contribute theoretical results establishing that iteratively optimising our surrogates implies the optimisation of the original generalisation bounds, (ii) instantiate this strategy to the framework of meta-learning, introducing a meta-objective offering a closed form expression for meta-gradient, (iii) illustrate our approach with numerical experiments inspired by an industrial biochemical problem.
MACM: Utilizing a Multi-Agent System for Condition Mining in Solving Complex Mathematical Problems
Authors: Yi Zhang, Shan Zuo, Ali Payani, Caiwen Ding Bin Lei
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Recent advancements in large language models, such as GPT-4, have demonstrated remarkable capabilities in processing standard queries. Despite these advancements, their performance substantially declines in advanced mathematical problems requiring complex, multi-step logical reasoning. To enhance their inferential capabilities, current research has delved into prompting engineering, exemplified by methodologies such as the Tree of Thought and Graph of Thought.Nonetheless, these existing approaches encounter two significant limitations. Firstly, their effectiveness in tackling complex mathematical problems is somewhat constrained. Secondly, the necessity to design distinct prompts for individual problems hampers their generalizability.In response to these limitations, this paper introduces the Multi-Agent System for conditional Mining (MACM) prompting method. It not only resolves intricate mathematical problems but also demonstrates strong generalization capabilities across various mathematical contexts.With the assistance of MACM, the accuracy of GPT-4 Turbo on the most challenging level five mathematical problems in the MATH dataset increase from $\mathbf{54.68\\%}  \text{ to } \mathbf{76.73\\%}$.
ECMamba: Consolidating Selective State Space Model with Retinex Guidance for Efficient Multiple Exposure Correction
Authors: Han Zhou, Yulun Zhang, Xiaohong Liu, Jun Chen Wei Dong
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Exposure Correction (EC) aims to recover proper exposure conditions for images captured under over-exposure or under-exposure scenarios. While existing deep learning models have shown promising results, few have fully embedded Retinex theory into their architecture, highlighting a gap in current methodologies. Additionally, the balance between high performance and efficiency remains an under-explored problem for exposure correction task. Inspired by Mamba which demonstrates powerful and highly efficient sequence modeling, we introduce a novel framework based on \textbf{Mamba} for \textbf{E}xposure \textbf{C}orrection (\textbf{ECMamba}) with dual pathways, each dedicated to the restoration of reflectance and illumination map, respectively. Specifically, we firstly derive the Retinex theory and we train a Retinex estimator capable of mapping inputs into two intermediary spaces, each approximating the target reflectance and illumination map, respectively. This setup facilitates the refined restoration process of the subsequent \textbf{E}xposure \textbf{C}orrection \textbf{M}amba \textbf{M}odule (\textbf{ECMM}). Moreover, we develop a novel \textbf{2D S}elective \textbf{S}tate-space layer guided by \textbf{Retinex} information (\textbf{Retinex-SS2D}) as the core operator of \textbf{ECMM}. This architecture incorporates an innovative 2D scanning strategy based on deformable feature aggregation, thereby enhancing both efficiency and effectiveness. Extensive experiment results and comprehensive ablation studies demonstrate the outstanding performance and the importance of each component of our proposed ECMamba. Code is available at \url{https://github.com/LowlevelAI/ECMamba}.
Provable Tempered Overfitting of Minimal Nets and Typical Nets
Authors: William M. Hoza, Gal Vardi, Itay Evron, Nathan Srebro, Daniel Soudry Itamar Harel
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We study the overfitting behavior of fully connected deep Neural Networks (NNs) with binary weights fitted to perfectly classify a noisy training set. We consider interpolation using both the smallest NN (having the minimal number of weights) and a random interpolating NN. For both learning rules, we prove overfitting is tempered. Our analysis rests on a new bound on the size of a threshold circuit consistent with a partial function. To the best of our knowledge, ours are the first theoretical results on benign or tempered overfitting that: (1) apply to deep NNs, and (2) do not require a very high or very low input dimension.
Dynamic Service Fee Pricing under Strategic Behavior: Actions as Instruments and Phase Transition
Authors: David Simchi-Levi, Feng Zhu Rui Ai
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We study a dynamic pricing problem for third-party platform service fees under strategic, far-sighted customers. In each time period, the platform sets a service fee based on historical data, observes the resulting transaction quantities, and collects revenue. The platform also monitors equilibrium prices influenced by both demand and supply. The objective is to maximize total revenue over a time horizon $T$. Our problem incorporates three practical challenges: (a) initially, the platform lacks knowledge of the demand side beforehand, necessitating a balance between exploring (learning the demand curve) and exploiting (maximizing revenue) simultaneously; (b) since only equilibrium prices and quantities are observable, traditional Ordinary Least Squares (OLS) estimators would be biased and inconsistent; (c) buyers are rational and strategic, seeking to maximize their consumer surplus and potentially misrepresenting their preferences. To address these challenges, we propose novel algorithmic solutions. Our approach involves: (i) a carefully designed active randomness injection to balance exploration and exploitation effectively; (ii) using non-i.i.d. actions as instrumental variables (IV) to consistently estimate demand; (iii) a low-switching cost design that promotes nearly truthful buyer behavior. We show an expected regret bound of $\tilde{\mathcal{O}} (\sqrt{T}\wedge\sigma_S^{-2})$ and demonstrate its optimality, up to logarithmic factors, with respect to both the time horizon $T$ and the randomness in supply $\sigma_S$. Despite its simplicity, our model offers valuable insights into the use of actions as estimation instruments, the benefits of low-switching pricing policies in mitigating strategic buyer behavior, and the role of supply randomness in facilitating exploration which leads to a phase transition of policy performance.
AllClear: A Comprehensive Dataset and Benchmark for Cloud Removal in Satellite Imagery
Authors: Chia-Hsiang Kao, Cheng Perng Phoo, Utkarsh Mall, Bharath Hariharan, Kavita Bala Hangyu Zhou
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Clouds in satellite imagery pose a significant challenge for downstream applications.A major challenge in current cloud removal research is the absence of a comprehensive benchmark and a sufficiently large and diverse training dataset.To address this problem, we introduce the largest public dataset -- *AllClear* for cloud removal, featuring 23,742 globally distributed regions of interest (ROIs) with diverse land-use patterns, comprising 4 million images in total. Each ROI includes complete temporal captures from the year 2022, with (1) multi-spectral optical imagery from Sentinel-2 and Landsat 8/9, (2) synthetic aperture radar (SAR) imagery from Sentinel-1, and (3) auxiliary remote sensing products such as cloud masks and land cover maps.We validate the effectiveness of our dataset by benchmarking performance, demonstrating the scaling law - the PSNR rises from $28.47$ to $33.87$ with $30\times$ more data, and conducting ablation studies on the temporal length and the importance of individual modalities. This dataset aims to provide comprehensive coverage of the Earth's surface and promote better cloud removal results.
Autoformalize Mathematical Statements by Symbolic Equivalence and Semantic Consistency
Authors: Yifan Wu, Zhaoyu Li, Xinming Wei, Fan Yang, Xian Zhang, Xiaoxing Ma Zenan Li
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Autoformalization, the task of automatically translating natural language descriptions into a formal language, poses a significant challenge across various domains, especially in mathematics. Recent advancements in large language models (LLMs) have unveiled their promising capabilities to formalize even competition-level math problems. However, we observe a considerable discrepancy between pass@1 and pass@k accuracies in LLM-generated formalizations. To address this gap, we introduce a novel framework that scores and selects the best result from k autoformalization candidates based on two complementary self-consistency methods: symbolic equivalence and semantic consistency. Elaborately, symbolic equivalence identifies the logical homogeneity among autoformalization candidates using automated theorem provers, and semantic consistency evaluates the preservation of the original meaning by informalizing the candidates and computing the similarity between the embeddings of the original and informalized texts. Our extensive experiments on the MATH and miniF2F datasets demonstrate that our approach significantly enhances autoformalization accuracy, achieving up to 0.22-1.35x relative improvements across various LLMs and baseline methods.
The State of Data Curation at NeurIPS: An Assessment of Dataset Development Practices in the Datasets and Benchmarks Track
Authors: Harshit Gujral, Siyi Wu, Ciara Zogheib, Tegan Maharaj, Christoph Becker Eshta Bhardwaj
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Data curation is a field with origins in librarianship and archives, whose scholarship and thinking on data issues go back centuries, if not millennia. The field of machine learning is increasingly observing the importance of data curation to the advancement of both applications and fundamental understanding of machine learning models -- evidenced not least by the creation of the Datasets and Benchmarks track itself. This work provides an analysis of recent dataset development practices at NeurIPS through the lens of data curation. We present an evaluation framework for dataset documentation, consisting of a rubric and toolkit developed through a thorough literature review of data curation principles. We use the framework to systematically assess the strengths and weaknesses in current dataset development practices of 60 datasets published in the NeurIPS Datasets and Benchmarks track from 2021-2023. We summarize key findings and trends. Results indicate greater need for documentation about environmental footprint, ethical considerations, and data management. We suggest targeted strategies and resources to improve documentation in these areas and  provide recommendations for the NeurIPS peer-review process that prioritize rigorous data curation in ML. We also provide guidelines for dataset developers on the use of our rubric as a standalone tool. Finally, we provide results in the format of a dataset that showcases aspects of recommended data curation practices. Our rubric and results are of interest for improving data curation practices broadly in the field of ML as well as to data curation and science and technology studies scholars studying practices in ML. Our aim is to support continued improvement in interdisciplinary research on dataset practices, ultimately improving the reusability and reproducibility of new datasets and benchmarks, enabling standardized and informed human oversight, and strengthening the foundation of rigorous and responsible ML research.
Only Strict Saddles in the Energy Landscape of Predictive Coding Networks?
Authors: El Mehdi Achour, Ryan Singh, Christopher L. Buckley Francesco Innocenti
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Predictive coding (PC) is an energy-based learning algorithm that performs iterative inference over network activities before updating weights. Recent work suggests that PC can converge in fewer learning steps than backpropagation thanks to its inference procedure. However, these advantages are not always observed, and the impact of PC inference on learning is not theoretically well understood. To address this gap, we study the geometry of the PC weight landscape at the inference equilibrium of the network activities. For deep linear networks, we first show that the equilibrated PC energy is equal to a rescaled mean squared error loss with a weight-dependent rescaling. We then prove that many highly degenerate (non-strict) saddles of the loss including the origin become much easier to escape (strict) in the equilibrated energy. Experiments on both linear and non-linear networks strongly validate our theory and further suggest that all the saddles of the equilibrated energy are strict. Overall, this work shows that PC inference makes the loss landscape of feedforward networks more benign and robust to vanishing gradients, while also highlighting the fundamental challenge of scaling PC to very deep models.
Unelicitable Backdoors via Cryptographic Transformer Circuits
Authors: Andrew Gritsevskiy, Sumeet Ramesh Motwani, Christian Schroeder de Witt Andis Draguns
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The rapid proliferation of open-source language models significantly increases the risks of downstream backdoor attacks. These backdoors can introduce dangerous behaviours during model deployment and can evade detection by conventional cybersecurity monitoring systems. In this paper, we introduce a novel class of backdoors in transformer models, that, in contrast to prior art, are unelicitable in nature. Unelicitability prevents the defender from triggering the backdoor, making it impossible to properly evaluate ahead of deployment even if given full white-box access and using automated techniques, such as red-teaming or certain formal verification methods. We show that our novel construction is not only unelicitable thanks to using cryptographic techniques, but also has favourable robustness properties.We confirm these properties in empirical investigations, and provide evidence that our backdoors can withstand state-of-the-art mitigation strategies. Additionally, we expand on previous work by showing that our universal backdoors, while not completely undetectable in white-box settings, can be harder to detect than some existing designs. By demonstrating the feasibility of seamlessly integrating backdoors into transformer models, this paper fundamentally questions the efficacy of pre-deployment detection strategies. This offers new insights into the offence-defence balance in AI safety and security.
Accelerating Greedy Coordinate Gradient and General Prompt Optimization via Probe Sampling
Authors: Wenyue Zheng, Tianle Cai, Xuan Long Do, Kenji Kawaguchi, Anirudh Goyal, Michael Qizhe Shieh Yiran Zhao
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Safety of Large Language Models (LLMs) has become a central issue given their rapid progress and wide applications. Greedy Coordinate Gradient (GCG) is shown to be effective in constructing prompts containing adversarial suffixes to break the presumingly safe LLMs, but the optimization of GCG is time-consuming and limits its practicality. To reduce the time cost of GCG and enable more comprehensive studies of LLM safety, in this work, we study a new algorithm called $\texttt{Probe sampling}$ to accelerate the GCG algorithm. At the core of the algorithm is a mechanism that dynamically determines how similar a smaller draft model's predictions are to the target model's predictions for prompt candidates. When the target model is similar to the draft model, we rely heavily on the draft model to filter out a large number of potential prompt candidates to reduce the computation time. Probe sampling achieves up to $5.6$ times speedup using Llama2-7b-chat and leads to equal or improved attack success rate (ASR) on the AdvBench. Furthermore, probe sampling is also able to accelerate other prompt optimization techniques and adversarial attack methods, leading to acceleration of $1.8\times$ for AutoPrompt, $2.4\times$ for APE and $2.4\times$ for AutoDAN.
Flow Snapshot Neurons in Action: Deep Neural Networks Generalize to Biological Motion Perception
Authors: Ziyu Wang, Mengmi Zhang Shuangpeng Han
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Biological motion perception (BMP) refers to humans' ability to perceive and recognize the actions of living beings solely from their motion patterns, sometimes as minimal as those depicted on point-light displays. While humans excel at these tasks \textit{without any prior training}, current AI models struggle with poor generalization performance. To close this research gap, we propose the Motion Perceiver (MP). MP solely relies on patch-level optical flows from video clips as inputs. During training, it learns prototypical flow snapshots through a competitive binding mechanism and integrates invariant motion representations to predict action labels for the given video. During inference, we evaluate the generalization ability of all AI models and humans on 62,656 video stimuli spanning 24 BMP conditions using point-light displays in neuroscience. Remarkably, MP outperforms all existing AI models with a maximum improvement of 29\% in top-1 action recognition accuracy on these conditions. Moreover, we benchmark all AI models in point-light displays of two standard video datasets in computer vision. MP also demonstrates superior performance in these cases. More interestingly, via psychophysics experiments, we found that MP recognizes biological movements in a way that aligns with human behaviors. Our data and code are available at https://github.com/ZhangLab-DeepNeuroCogLab/MotionPerceiver.
WISE: Rethinking the Knowledge Memory for Lifelong Model Editing of Large Language Models
Authors: Zexi Li, Ningyu Zhang, Ziwen Xu, Yunzhi Yao, Yong Jiang, Pengjun Xie, Fei Huang, Huajun Chen Peng Wang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Large language models (LLMs) need knowledge updates to meet the ever-growing world facts and correct the hallucinated responses, facilitating the methods of lifelong model editing. Where the updated knowledge resides in memories is a fundamental question for model editing. In this paper, we find that editing either long-term memory (direct model parameters) or working memory (non-parametric knowledge of neural network activations/representations by retrieval) will result in an impossible triangle---reliability, generalization, and locality can not be realized together in the lifelong editing settings. For long-term memory, directly editing the parameters will cause conflicts with irrelevant pretrained knowledge or previous edits (poor reliability and locality). For working memory, retrieval-based activations can hardly make the model understand the edits and generalize (poor generalization). Therefore, we propose WISE to bridge the gap between memories. In WISE, we design a dual parametric memory scheme, which consists of the main memory for the pretrained knowledge and a side memory for the edited knowledge. We only edit the knowledge in the side memory and train a router to decide which memory to go through when given a query. For continual editing, we devise a knowledge-sharding mechanism where different sets of edits reside in distinct subspaces of parameters, and are subsequently merged into a shared memory without conflicts. Extensive experiments show that WISE can outperform previous model editing methods and overcome the impossible triangle under lifelong model editing of question answering, hallucination, and out-of-distribution settings across trending LLM architectures, e.g., GPT, LLaMA, and Mistral.
HEST-1k: A Dataset For Spatial Transcriptomics and Histology Image Analysis
Authors: Paul Doucet, Andrew H. Song, Ming Y. Lu, Cristina Almagro-Pérez, Sophia J. Wagner, Anurag J. Vaidya, Richard J. Chen, Drew F.K. Williamson, Ahrong Kim, Faisal Mahmood Guillaume Jaume
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Spatial transcriptomics enables interrogating the molecular composition of tissue with ever-increasing resolution and sensitivity. However, costs, rapidly evolving technology, and lack of standards have constrained computational methods in ST to narrow tasks and small cohorts. In addition, the underlying tissue morphology, as reflected by H&E-stained whole slide images (WSIs), encodes rich information often overlooked in ST studies. Here, we introduce HEST-1k, a collection of 1,229 spatial transcriptomic profiles, each linked to a WSI and extensive metadata. HEST-1k was assembled from 153 public and internal cohorts encompassing 26 organs, two species (Homo Sapiens and Mus Musculus), and 367 cancer samples from 25 cancer types. HEST-1k processing enabled the identification of 2.1 million expression-morphology pairs and over 76 million nuclei. To support its development, we additionally introduce the HEST-Library, a Python package designed to perform a range of actions with HEST samples. We test HEST-1k and Library on three use cases: (1) benchmarking foundation models for pathology (HEST-Benchmark), (2) biomarker exploration, and (3) multimodal representation learning. HEST-1k, HEST-Library, and HEST-Benchmark can be freely accessed at https://github.com/mahmoodlab/hest.
Harnessing Multiple Correlated Networks for Exact Community Recovery
Authors: Jifan Zhang Miklós Z. Rácz
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We study the problem of learning latent community structure from multiple correlated networks, focusing on edge-correlated stochastic block models with two balanced communities. Recent work of Gaudio, Rácz, and Sridhar (COLT 2022) determined the precise information-theoretic threshold for exact community recovery using two correlated graphs; in particular, this showcased the subtle interplay between community recovery and graph matching. Here we study the natural setting of more than two graphs. The main challenge lies in understanding how to aggregate information across several graphs when none of the pairwise latent vertex correspondences can be exactly recovered. Our main result derives the precise information-theoretic threshold for exact community recovery using any constant number of correlated graphs, answering a question of Gaudio, Rácz, and Sridhar (COLT 2022). In particular, for every $K \geq 3$ we uncover and characterize a region of the parameter space where exact community recovery is possible using $K$ correlated graphs, even though (1) this is information-theoretically impossible using any $K-1$ of them and (2) none of the latent matchings can be exactly recovered.
Active Learning for Derivative-Based Global Sensitivity Analysis with Gaussian Processes
Authors: Benjamin Letham, Janardhan Rao Doppa, Barbara Engelhardt, Stefano Ermon, Eytan Bakshy Syrine Belakaria
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We consider the problem of active learning for global sensitivity analysis of expensive black-box functions. Our aim is to efficiently learn the importance of different input variables, e.g., in vehicle safety experimentation, we study the impact of the thickness of various components on safety objectives. Since function evaluations are expensive, we use active learning to prioritize experimental resources where they yield the most value. We propose novel active learning acquisition functions that directly target key quantities of derivative-based global sensitivity measures (DGSMs) under Gaussian process surrogate models.We showcase the first application of active learning directly to DGSMs, and develop tractable uncertainty reduction and information gain acquisition functions for these measures. Through comprehensive evaluation on synthetic and real-world problems, our study demonstrates how these active learning acquisition strategies substantially enhance the sample efficiency of DGSM estimation, particularly with limited evaluation budgets. Our work paves the way for more efficient and accurate sensitivity analysis in various scientific and engineering applications.
FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling
Authors: Mengdi Wang, Qi Liu Zaixi Zhang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Structure-based drug design (SBDD), which aims to generate 3D ligand molecules binding to target proteins, is a fundamental task in drug discovery. Existing SBDD methods typically treat protein as rigid and neglect protein structural change when binding with ligand molecules, leading to a big gap with real-world scenarios and inferior generation qualities (e.g., many steric clashes). To bridge the gap, we propose FlexSBDD, a deep generative model capable of accurately modeling the flexible protein-ligand complex structure for ligand molecule generation. FlexSBDD adopts an efficient flow matching framework and leverages E(3)-equivariant network with scalar-vector dual representation to model dynamic structural changes. Moreover, novel data augmentation schemes based on structure relaxation/sidechain repacking are adopted to boost performance. Extensive experiments demonstrate that FlexSBDD achieves state-of-the-art performance in generating high-affinity molecules and effectively modeling the protein's conformation change to increase favorable protein-ligand interactions (e.g., Hydrogen bonds) and decrease steric clashes.
Diffusion-based Reinforcement Learning via Q-weighted Variational Policy Optimization
Authors: Ke Hu, Zhenhao Zhang, Kan Ren, Weinan Zhang, Jingyi Yu, Jingya Wang, Ye Shi Shutong Ding
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Diffusion models have garnered widespread attention in Reinforcement Learning (RL) for their powerful expressiveness and multimodality. It has been verified that utilizing diffusion policies can significantly improve the performance of RL algorithms in continuous control tasks by overcoming the limitations of unimodal policies, such as Gaussian policies. Furthermore, the multimodality of diffusion policies also shows the potential of providing the agent with enhanced exploration capabilities. However, existing works mainly focus on applying diffusion policies in offline RL, while their incorporation into online RL has been less investigated. The diffusion model's training objective, known as the variational lower bound, cannot be applied directly in online RL due to the unavailability of 'good' samples (actions). To harmonize the diffusion model with online RL, we propose a novel model-free diffusion-based online RL algorithm named Q-weighted Variational Policy Optimization (QVPO). Specifically, we introduce the Q-weighted variational loss and its approximate implementation in practice. Notably, this loss is shown to be a tight lower bound of the policy objective. To further enhance the exploration capability of the diffusion policy, we design a special entropy regularization term. Unlike Gaussian policies, the log-likelihood in diffusion policies is inaccessible; thus this entropy term is nontrivial. Moreover, to reduce the large variance of diffusion policies, we also develop an efficient behavior policy through action selection. This can further improve its sample efficiency during online interaction. Consequently, the QVPO algorithm leverages the exploration capabilities and multimodality of diffusion policies, preventing the RL agent from converging to a sub-optimal policy. To verify the effectiveness of QVPO, we conduct comprehensive experiments on MuJoCo continuous control benchmarks. The final results demonstrate that QVPO achieves state-of-the-art performance in terms of both cumulative reward and sample efficiency.
EAI: Emotional Decision-Making of LLMs in Strategic Games and Ethical Dilemmas
Authors: Nikita Severin, Valeria Bodishtianu, Maria Glushanina, Ivan Nasonov, Daniil Orekhov, Vladislav Pekhotin, Ivan Makovetskiy, Mikhail Baklashkin, Vasily Lavrentyev, Akim Tsvigun, Denis Turdakov, Tatiana Shavrina, Andrey Savchenko, Ilya Makarov Mikhail Mozikov
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: One of the urgent tasks of artificial intelligence is to assess the safety and alignment of large language models (LLMs) with human behavior. Conventional verification only in pure natural language processing benchmarks can be insufficient. Since emotions often influence human decisions, this paper examines LLM alignment in complex strategic and ethical environments, providing an in-depth analysis of the drawbacks of our psychology and the emotional impact on decision-making in humans and LLMs. We introduce the novel EAI framework for integrating emotion modeling into LLMs to examine the emotional impact on ethics and LLM-based decision-making in various strategic games, including bargaining and repeated games. Our experimental study with various LLMs demonstrated that emotions can significantly alter the ethical decision-making landscape of LLMs, highlighting the need for robust mechanisms to ensure consistent ethical standards. Our game-theoretic analysis revealed that LLMs are susceptible to emotional biases influenced by model size, alignment strategies, and primary pretraining language. Notably, these biases often diverge from typical human emotional responses, occasionally leading to unexpected drops in cooperation rates, even under positive emotional influence. Such behavior complicates the alignment of multiagent systems, emphasizing the need for benchmarks that can rigorously evaluate the degree of emotional alignment. Our framework provides a foundational basis for developing such benchmarks.
Denoising Diffusion Path: Attribution Noise Reduction with An Auxiliary Diffusion Model
Authors: Zilong Li, Junping Zhang, Hongming Shan Yiming Lei
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The explainability of deep neural networks (DNNs) is critical for trust and reliability in AI systems. Path-based attribution methods, such as integrated gradients (IG), aim to explain predictions by accumulating gradients along a path from a baseline to the target image. However, noise accumulated during this process can significantly distort the explanation. While existing methods primarily concentrate on finding alternative paths to circumvent noise, they overlook a critical issue: intermediate-step images frequently diverge from the distribution of training data, further intensifying the impact of noise. This work presents a novel Denoising Diffusion Path (DDPath) to tackle this challenge by harnessing the power of diffusionmodels for denoising. By exploiting the inherent ability of diffusion models to progressively remove noise from an image, DDPath constructs a piece-wise linear path. Each segment of this path ensures that samples drawn from a Gaussian distribution are centered around the target image. This approach facilitates a gradual reduction of noise along the path. We further demonstrate that DDPath adheres to essential axiomatic properties for attribution methods and can be seamlessly integrated with existing methods such as IG. Extensive experimental results demonstrate that DDPath can significantly reduce noise in the attributions—resulting in clearer explanations—and achieves better quantitative results than traditional path-based methods.
Transformer Doctor: Diagnosing and Treating Vision Transformers
Authors: Hao Chen, Kejia Chen, Yang Gao, Jingwen Ye, Xingen Wang, Mingli Song, Zunlei Feng Jiacong Hu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Due to its powerful representational capabilities, Transformers have gradually become the mainstream model in the field of machine vision. However, the vast and complex parameters of Transformers impede researchers from gaining a deep understanding of their internal mechanisms, especially error mechanisms. Existing methods for interpreting Transformers mainly focus on understanding them from the perspectives of the importance of input tokens or internal modules, as well as the formation and meaning of features. In contrast, inspired by research on information integration mechanisms and conjunctive errors in the biological visual system, this paper conducts an in-depth exploration of the internal error mechanisms of Transformers. We first propose an information integration hypothesis for Transformers in the machine vision domain and provide substantial experimental evidence to support this hypothesis. This includes the dynamic integration of information among tokens and the static integration of information within tokens in Transformers, as well as the presence of conjunctive errors therein. Addressing these errors, we further propose heuristic dynamic integration constraint methods and rule-based static integration constraint methods to rectify errors and ultimately improve model performance. The entire methodology framework is termed as Transformer Doctor, designed for diagnosing and treating internal errors within transformers. Through a plethora of quantitative and qualitative experiments, it has been demonstrated that Transformer Doctor can effectively address internal errors in transformers, thereby enhancing model performance.
StepbaQ: Stepping backward as Correction for Quantized Diffusion Models
Authors: Zhi-Kai Huang, Jing-Ren Chen Yi-Chung Chen
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Quantization of diffusion models has attracted considerable attention due to its potential to enable various applications on resource-constrained mobile devices. However, given the cumulative nature of quantization errors in quantized diffusion models, overall performance may still decline even with efforts to minimize quantization error at each sampling step.Recent studies have proposed several methods to address accumulated quantization error, yet these solutions often suffer from limited applicability due to their underlying assumptions or only partially resolve the issue due to an incomplete understanding.In this work, we introduce a novel perspective by conceptualizing quantization error as a "stepback" in the denoising process. We investigate how the accumulation of quantization error can distort the sampling trajectory, resulting in a notable decrease in model performance. To address this challenge, we introduce StepbaQ, a method that calibrates the sampling trajectory and counteracts the adverse effects of accumulated quantization error through a sampling step correction mechanism. Notably, StepbaQ relies solely on statistics of quantization error derived from a small calibration dataset, highlighting its strong applicability.Our experimental results demonstrate that StepbaQ can serve as a plug-and-play technique to enhance the performance of diffusion models quantized by off-the-shelf tools without modifying the quantization settings. For example, StepbaQ significantly improves the performance of the quantized SD v1.5 model by 7.30 in terms of FID on SDprompts dataset under the common W8A8 setting, and it enhances the performance of the quantized SDXL-Turbo model by 17.31 in terms of FID on SDprompts dataset under the challenging W4A8 setting.
Learning to Merge Tokens via Decoupled Embedding for Efficient Vision Transformers
Authors: Seunghoon Hong Dong Hoon Lee
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Recent token reduction methods for Vision Transformers (ViTs) incorporate token merging, which measures the similarities between token embeddings and combines the most similar pairs.However, their merging policies are directly dependent on intermediate features in ViTs, which prevents exploiting features tailored for merging and requires end-to-end training to improve token merging.In this paper, we propose Decoupled Token Embedding for Merging (DTEM) that enhances token merging through a decoupled embedding learned via a continuously relaxed token merging process.Our method introduces a lightweight embedding module decoupled from the ViT forward pass to extract dedicated features for token merging, thereby addressing the restriction from using intermediate features.The continuously relaxed token merging, applied during training, enables us to learn the decoupled embeddings in a differentiable manner.Thanks to the decoupled structure, our method can be seamlessly integrated into existing ViT backbones and trained either modularly by learning only the decoupled embeddings or end-to-end by fine-tuning. We demonstrate the applicability of DTEM on various tasks, including classification, captioning, and segmentation, with consistent improvement in token merging.Especially in the ImageNet-1k classification, DTEM achieves a 37.2\% reduction in FLOPs while maintaining a top-1 accuracy of 79.85\% with DeiT-small.
PIVOT-R: Primitive-Driven Waypoint-Aware World Model for Robotic Manipulation
Authors: Pengzhen Ren, Bingqian Lin, Junfan Lin, Shikui Ma, Hang Xu, Xiaodan Liang Kaidong Zhang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Language-guided robotic manipulation is a challenging task that requires an embodied agent to follow abstract user instructions to accomplish various complex manipulation tasks. Previous work generally maps instructions and visual perceptions directly to low-level executable actions, neglecting the modeling of critical waypoints (e.g., key states of “close to/grab/move up” in action trajectories) in manipulation tasks.To address this issue, we propose a PImitive-driVen waypOinT-aware world model for Robotic manipulation (PIVOT-R) that focuses solely on the prediction of task-relevant waypoints. Specifically, PIVOT-R consists of a Waypoint-aware World Model (WAWM) and a lightweight action prediction module. The former performs primitive action parsing and primitive-driven waypoint prediction, while the latter focuses on decoding low-level actions. Additionally, we also design an asynchronous hierarchical executor (AHE) for PIVOT-R, which can use different execution frequencies for different modules of the model, thereby helping the model reduce computational redundancy and improve model execution efficiency. Our PIVOT-R outperforms state-of-the-art (SoTA) open-source models on the SeaWave benchmark, achieving an average relative improvement of 19.45% across four levels of instruction tasks. Moreover, compared to the synchronously executed PIVOT-R, the execution efficiency of PIVOT-R with AHE is increased by 28-fold, with only a 2.9% drop in performance. These results provide compelling evidence that our PIVOT-R can significantly improve both the performance and efficiency of robotic manipulation.
A Foundation Model for Zero-shot Logical Query Reasoning
Authors: Jincheng Zhou, Bruno Ribeiro, Jian Tang, Zhaocheng Zhu Mikhail Galkin
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Complex logical query answering (CLQA) in knowledge graphs (KGs) goes beyond simple KG completion and aims at answering compositional queries comprised of multiple projections and logical operations. Existing CLQA methods that learn parameters bound to certain entity or relation vocabularies can only be applied to the graph they are trained on which requires substantial training time before being deployed on a new graph. Here we present UltraQuery, the first foundation model for inductive reasoning that can zero-shot answer logical queries on any KG. The core idea of UltraQuery is to derive both projections and logical operations as vocabulary-independent functions which generalize to new entities and relations in any KG.With the projection operation initialized from a pre-trained inductive KG completion model, UltraQuery can solve CLQA on any KG after finetuning on a single dataset. Experimenting on 23 datasets, UltraQuery in the zero-shot inference mode shows competitive or better query answering performance than best available baselines and sets a new state of the art on 15 of them.
LSH-MoE: Communication-efficient MoE Training via Locality-Sensitive Hashing
Authors: Qibin Liu, Fangcheng Fu, Shenhan Zhu, Xupeng Miao, Xiaoyang Li, Yang Zhang, Shouda Liu, Bin Cui Xiaonan Nie
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Larger transformer models perform better on various downstream tasks but require more cost to scale up the model size. To efficiently enlarge models, the Mixture-of-Expert (MoE) architecture is widely adopted, which consists of a gate network and a series of experts and keep the training cost constant by routing the input data to a fixed number of experts instead of all.In existing large-scale MoE training systems, experts would be distributed among different GPUs for parallelization, and thus input data requires additional all-to-all communication to access the target expert and conduct corresponding computation. However, upon evaluating the training process of three mainstream MoE models on commonly used GPU clusters, we found that the all-to-all communication ratio averaged around 45\%, which significantly hinders the training efficiency and scalability of MoE models.In this paper, we propose LSH-MoE, a communication-efficient MoE training framework using locality-sensitive hashing (LSH). We first present the problems of scaling MoE training in existing systems and highlight the potential of exploiting token similarity to facilitate data compression.Then, we introduce an efficient LSH-based compression technique, which utilizes the cross-polytope hashing for rapid clustering and implements a residual-based error compensation scheme to alleviate the adverse impact of compression. To verify the effectiveness of our methods, we conduct experiments on both language models (e.g., RoBERTa, GPT, and T5) and vision models (e.g., Swin) for both pre-training and fine-tuning tasks. The results demonstrate that our method substantially outperforms its counterparts across different tasks by 1.28-2.2$\times$ of speedup.