mtybilly/Instruct2DS huggingface dataset:
RGFN: Synthesizable Molecular Generation Using GFlowNets
Authors: Andrei Rekesh, Dmytro Shevchuk, Almer van der Sloot, Piotr Gaiński, Yoshua Bengio, Cheng-Hao Liu, Mike Tyers, Robert A. Batey Michał Koziarski
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Generative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However, most existing machine learning methods for small molecule generation suffer from poor synthesizability of candidate compounds, making experimental validation difficult. In this paper we propose Reaction-GFlowNet (RGFN), an extension of the GFlowNet framework that operates directly in the space of chemical reactions, thereby allowing out-of-the-box synthesizability while maintaining comparable quality of generated candidates. We demonstrate that with the proposed set of reactions and building blocks, it is possible to obtain a search space of molecules orders of magnitude larger than existing screening libraries coupled with low cost of synthesis. We also show that the approach scales to very large fragment libraries, further increasing the number of potential molecules. We demonstrate the effectiveness of the proposed approach across a range of oracle models, including pretrained proxy models and GPU-accelerated docking.
Exploring Molecular Pretraining Model at Scale
Authors: Zhen Wang, Zhifeng Gao, Hang Zheng, Linfeng Zhang, Guolin Ke, Weinan E Xiaohong Ji
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In recent years, pretraining models have made significant advancements in the fields of natural language processing (NLP), computer vision (CV), and life sciences. The significant advancements in NLP and CV are predominantly driven by the expansion of model parameters and data size, a phenomenon now recognized as the scaling laws. However, research exploring scaling law in molecular pretraining model remains unexplored. In this work, we present an innovative molecular pretraining model that leverages a two-track transformer to effectively integrate features at the atomic level, graph level, and geometry structure level. Along with this, we systematically investigate the scaling law within molecular pretraining models, examining the power-law correlations between validation loss and model size, dataset size, and computational resources. Consequently, we successfully scale the model to 1.1 billion parameters through pretraining on 800 million conformations, making it the largest molecular pretraining model to date. Extensive experiments show the consistent improvement on the downstream tasks as the model size grows up. The model with 1.1 billion parameters also outperform over existing methods, achieving an average 27\% improvement on the QM9 and 14\% on COMPAS-1D dataset.
Model Collapse Demystified: The Case of Regression
Authors: Yুনzhen Feng, Julia Kempe Elvis Dohmatob
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The era of proliferation of large language and image generation models begs the question of what happens if models are trained on the synthesized outputs of other models. The phenomenon of "model collapse" refers to the situation whereby as a model is trained recursively on data generated from previous generations of itself over time, its performance degrades until the model eventually becomes completely useless, i.e. the model collapses. In this work, we investigate this phenomenon within the context of high-dimensional regression with Gaussian data, considering both low- and high-dimensional asymptotics. We derive analytical formulas that quantitatively describe this phenomenon in both under-parameterized and over-parameterized regimes. We show how test error increases linearly in the number of model iterations in terms of all problem hyperparameters (covariance spectrum, regularization, label noise level, dataset size) and further isolate how model collapse affects both bias and variance terms in our setup. We show that even in the noise-free case, catastrophic (exponentially fast) model-collapse can happen in the over-parametrized regime. In the special case of polynomial decaying spectral and source conditions, we obtain modified scaling laws which exhibit new crossover phenomena from fast to slow rates. We also propose a simple strategy based on adaptive regularization to mitigate model collapse. Our theoretical results are validated with experiments.
Metric Transforms and Low Rank Representations of Kernels for Fast Attention
Authors: Josh Alman, Gary Miller, Shyam Narayanan, Mark Sellke, Zhao Song Timothy Chu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We introduce a new linear-algebraic tool based on group representation theory, and use it to address three key problems in machine learning.1. Past researchers have proposed fast attention algorithms for LLMs by approximating or replace softmax attention with other functions, such as low-degree polynomials. The key property of these functions is that, when applied entry-wise to the matrix $QK^{\top}$, the result is a low rank matrix when $Q$ and $K$ are $n \times d$ matrices and $n \gg d$. This suggests a natural question: what are all functions $f$ with this property? If other $f$ exist and are quickly computable, they can be used in place of softmax for fast subquadratic attention algorithms. It was previously known that low-degree polynomials have this property. We prove that low-degree polynomials are the only piecewise continuous functions with this property. This suggests that the low-rank fast attention only works for functions approximable by polynomials. Our work gives a converse to the polynomial method in algorithm design.2. We prove the first full classification of all positive definite kernels that are functions of Manhattan or $\ell_1$ distance. Our work generalizes an existing theorem at the heart of all kernel methods in machine learning: the classification of all positive definite kernels that are functions of Euclidean distance. 3. The key problem in metric transforms, a mathematical theory used in geometry and machine learning, asks what functions transform pairwise distances in semi-metric space $M$ to semi-metric space $N$ for specified $M$ and $N$. We provide the first full classification of functions that transform Manhattan distances to Manhattan distances. Our work generalizes the foundational work of Schoenberg, which fully classifies functions that transform Euclidean to Euclidean distances. We additionally prove results about stable-rank preserving functions that are potentially useful in algorithmic design, and more. Our core new tool is called the representation theory of the hyperrectangle.
Generalizable Person Re-identification via Balancing Alignment and Uniformity
Authors: Jaeyoon Kim, Woo Jae Kim, Junsik Jung, Sung-Eui Yoon Yoonki Cho
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Domain generalizable person re-identification (DG re-ID) aims to learn discriminative representations that are robust to distributional shifts. While data augmentation is a straightforward solution to improve generalization, certain augmentations exhibit a polarized effect in this task, enhancing in-distribution performance while deteriorating out-of-distribution performance. In this paper, we investigate this phenomenon and reveal that it leads to sparse representation spaces with reduced uniformity. To address this issue, we propose a novel framework, Balancing Alignment and Uniformity (BAU), which effectively mitigates this effect by maintaining a balance between alignment and uniformity. Specifically, BAU incorporates alignment and uniformity losses applied to both original and augmented images and integrates a weighting strategy to assess the reliability of augmented samples, further improving the alignment loss. Additionally, we introduce a domain-specific uniformity loss that promotes uniformity within each source domain, thereby enhancing the learning of domain-invariant features. Extensive experimental results demonstrate that BAU effectively exploits the advantages of data augmentation, which previous studies could not fully utilize, and achieves state-of-the-art performance without requiring complex training procedures. The code is available at https://github.com/yoonkicho/BAU.
WildTeaming at Scale: From In-the-Wild Jailbreaks to (Adversarially) Safer Language Models
Authors: Kavel Rao, Seungju Han, Allyson Ettinger, Faeze Brahman, Sachin Kumar, Niloofar Mireshghallah, Ximing Lu, Maarten Sap, Yejin Choi, Nouha Dziri Liwei Jiang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We introduce WildTeaming, an automatic red-teaming framework that mines in-the-wild user-chatbot interactions to discover 5.7K unique clusters of novel jailbreak tactics, and then composes selections of multiple mined tactics for systematic exploration of novel and even more challenging jailbreaks.Compared to prior work that performed red-teaming via recruited human workers, gradient-based optimization, or iterative revision with large language models (LLMs), our work investigates jailbreaks from chatbot users in-the-wild who were not specifically instructed to break the system.  WildTeaming reveals previously unidentified vulnerabilities of frontier LLMs, resulting in more diverse and successful adversarial attacks compared to state-of-the-art jailbreaking methods. While there exist many datasets for jailbreak evaluation, very few open-source datasets exist for jailbreak training, as safety training data has been closed among all frontier models even when their weights are open. Therefore, with WildTeaming we create WildJailbreak, a large-scale open-source synthetic safety dataset with 262K vanilla (direct request) and adversarial (complex jailbreak) prompt-response pairs. In order to mitigate exaggerated safety behaviors, WildJailbreak provides two contrastive types of queries: 1) harmful queries (both vanilla and adversarial) and 2) benign queries that resemble harmful queries in form but contain no harmful intent. As WildJailbreak considerably upgrades the quality and scale of existing safety resources, it uniquely enables us to examine the scaling effects of data and the interplay of data properties and model capabilities during safety training. Through extensive model training and evaluations, we identify the training properties that enable an ideal balance of safety behaviors: appropriate safeguarding without over-refusal, effective handling of both vanilla and adversarial queries, and minimal, if any, decrease in general capabilities. All the components of WildJailbreak contribute to achieving balanced safety behaviors of models
Cracking the Code of Juxtaposition: Can AI Models Understand the Humorous Contradictions
Authors: Tuo Liang, Jing Li, Yiren Lu, Yunlai Zhou, Yiran Qiao, Jing Ma, Yu Yin Zhe Hu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Recent advancements in large vision language models have demonstrated remarkable proficiency across a wide range of tasks. Yet, these models still struggle with understanding the nuances of human humor through juxtaposition, particularly when it involves nonlinear narratives that underpin many jokes and humor cues.  This paper investigates this challenge by focusing on comics with contradictory narratives, where each comic consists of two panels that create a humorous contradiction. We introduce the YesBut benchmark, which comprises tasks of varying difficulty aimed at assessing AI's capabilities in recognizing and interpreting these comics, ranging from literal content comprehension to deep narrative reasoning. Through extensive experimentation and analysis of recent commercial or open-sourced large vision language models, we assess their capability to comprehend the complex interplay of the narrative humor inherent in these comics. Our results show that even the state-of-the-art models still struggle with this task. Our findings offer insights into the current limitations and potential improvements for AI in understanding human creative expressions.
Controlling Continuous Relaxation for Combinatorial Optimization
Authors: Yuma Ichikawa
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Unsupervised learning (UL)-based solvers for combinatorial optimization (CO) train a neural network that generates a soft solution by directly optimizing the CO objective using a continuous relaxation strategy. These solvers offer several advantages over traditional methods and other learning-based methods, particularly for large-scale CO problems. However, UL-based solvers face two practical issues: (I) an optimization issue, where UL-based solvers are easily trapped at local optima, and (II) a rounding issue, where UL-based solvers require artificial post-learning rounding from the continuous space back to the original discrete space, undermining the robustness of the results. This study proposes a Continuous Relaxation Annealing (CRA) strategy, an effective rounding-free learning method for UL-based solvers. CRA introduces a penalty term that dynamically shifts from prioritizing continuous solutions, effectively smoothing the non-convexity of the objective function, to enforcing discreteness, eliminating artificial rounding. Experimental results demonstrate that CRA significantly enhances the performance of UL-based solvers, outperforming existing UL-based solvers and greedy algorithms in complex CO problems. Additionally, CRA effectively eliminates artificial rounding and accelerates the learning process.
Reinforced Cross-Domain Knowledge Distillation on Time Series Data
Authors: Min Wu, Xiaoli Li, Kezhi Mao, Zhenghua Chen Qing Xu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Unsupervised domain adaptation methods have demonstrated superior capabilities in handling the domain shift issue which widely exists in various time series tasks. However, their prominent adaptation performances heavily rely on complex model architectures, posing an unprecedented challenge in deploying them on resource-limited devices for real-time monitoring. Existing approaches, which integrates knowledge distillation into domain adaptation frameworks to simultaneously address domain shift and model complexity, often neglect network capacity gap between teacher and student and just coarsely align their outputs over all source and target samples, resulting in poor distillation efficiency. Thus, in this paper, we propose an innovative framework named Reinforced Cross-Domain Knowledge Distillation (RCD-KD) which can effectively adapt to student's network capability via dynamically selecting suitable target domain samples for knowledge transferring. Particularly, a reinforcement learning-based module with a novel reward function is proposed to learn optimal target sample selection policy based on student's capacity. Meanwhile, a domain discriminator is designed to transfer the domain invariant knowledge. Empirical experimental results and analyses on four public time series datasets demonstrate the effectiveness of our proposed method over other state-of-the-art benchmarks.
3DET-Mamba: Causal Sequence Modelling for End-to-End 3D Object Detection
Authors: Jiakang Yuan, Sijin Chen, Lin Zhang, Anyu Zhu, Xin Chen, Tao Chen Mingsheng Li
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Transformer-based architectures have been proven successful in detecting 3D objects from point clouds. However, the quadratic complexity of the attention mechanism struggles to encode rich information as point cloud resolution increases. Recently, state space models (SSM) such as Mamba have gained great attention due to their linear complexity and long sequence modeling ability for language understanding. To exploit the potential of Mamba on 3D scene-level perception, for the first time, we propose 3DET-Mamba, which is a novel SSM-based model designed for indoor 3d object detection. Specifically, we divide the point cloud into different patches and use a lightweight yet effective Inner Mamba to capture local geometric information. To observe the scene from a global perspective, we introduce a novel Dual Mamba module that models the point cloud in terms of spatial distribution and continuity. Additionally, we design a Query-aware Mamba module that decodes context features into object sets under the guidance of learnable queries. Extensive experiments demonstrate that 3DET-Mamba surpasses previous 3DETR on indoor 3D detection benchmarks such as ScanNet, improving AP25/AP50 from 65.0\%/47.0\% to 70.4\%/54.4\%, respectively.
DisCEdit: Model Editing by Identifying Discriminative Components
Authors: Chiranjib Bhattacharyya Chaitanya Murti
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Model editing is a growing area of research that is particularly valuable in contexts where modifying key model components, like neurons or filters, can significantly impact the model’s performance. The key challenge lies in identifying important components useful to the model’s predictions. We apply model editing to address two active areas of research, Structured Pruning, and Selective Class Forgetting. In this work, we adopt a distributional approach to the problem of identifying important components, leveraging the recently proposed discriminative filters hypothesis, which states that well-trained (convolutional) models possess discriminative filters that are essential to prediction. To do so, we define discriminative ability in terms of the Bayes error rate associated with the feature distributions, which is equivalent to computing the Total Variation (TV) distance between the distributions. However, computing the TV distance is intractable, motivating us to derive novel witness function-based lower bounds on the TV distance that require no assumptions on the underlying distributions; using this bound generalizes prior work such as Murti et al. [39] that relied on unrealistic Gaussianity assumptions on the feature distributions. With these bounds, we are able to discover critical subnetworks responsible for classwise predictions, and derive DISCEDIT-SP and DISCEDIT-U , algorithms for structured pruning requiring no access to the training data and loss function, and selective forgetting respectively. We apply DISCEDIT-U to selective class forgetting on models trained on CIFAR10 and CIFAR100, and we show that on average, we can reduce accuracy on a single class by over 80% with a minimal reduction in test accuracy on the remaining classes. Similarly, on Structured pruning problems, we obtain 40.8% sparsity on ResNet50 on Imagenet, with only a 2.6% drop in accuracy with minimal fine-tuning.
Prompt Tuning Strikes Back: Customizing Foundation Models with Low-Rank Prompt Adaptation
Authors: Swarat Chaudhuri, Thomas Reps, Chris Jermaine Abhinav Jain
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Parameter-Efficient Fine-Tuning (PEFT) has become the standard for customising Foundation Models (FMs) to user-specific downstream tasks. However, typical PEFT methods require storing multiple task-specific adapters, creating scalability issues as these adapters must be housed and run at the FM server. Traditional prompt tuning offers a potential solution by customising them through task-specific input prefixes, but it under-performs compared to other PEFT methods like LoRA. To address this gap, we propose Low-Rank Prompt Adaptation (LoPA), a prompt-tuning-based approach that performs on par with state-of-the-art PEFT methods and full fine-tuning while being more parameter-efficient and not requiring a server-based adapter. LoPA generates soft prompts by balancing between sharing task-specific information across instances and customization for each instance. It uses a low-rank decomposition of the soft-prompt component encoded for each instance to achieve parameter efficiency. We provide a comprehensive evaluation on multiple natural language understanding and code generation and understanding tasks across a wide range of foundation models with varying sizes.
SEA: State-Exchange Attention for High-Fidelity Physics Based Transformers
Authors: Amirhossein Dadashzadeh, Vahid Goodarzi Ardakani, Nicolas Larrosa, Nicolò Grilli Parsa Esmati
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Current approaches using sequential networks have shown promise in estimating field variables for dynamical systems, but they are often limited by high rollout errors. The unresolved issue of rollout error accumulation results in unreliable estimations as the network predicts further into the future, with each step's error compounding and leading to an increase in inaccuracy. Here, we introduce the State-Exchange Attention (SEA) module, a novel transformer-based module enabling information exchange between encoded fields through multi-head cross-attention. The cross-field multidirectional information exchange design enables all state variables in the system to exchange information with one another, capturing physical relationships and symmetries between fields. Additionally, we introduce an efficient ViT-like mesh autoencoder to generate spatially coherent mesh embeddings for a large number of meshing cells. The SEA integrated transformer demonstrates the state-of-the-art rollout error compared to other competitive baselines. Specifically, we outperform PbGMR-GMUS Transformer-RealNVP and GMR-GMUS Transformer, with a reduction in error of 88% and 91%, respectively. Furthermore, we demonstrate that the SEA module alone can reduce errors by 97% for state variables that are highly dependent on other states of the system. The repository for this work is available at: https://github.com/ParsaEsmati/SEA
ZSC-Eval: An Evaluation Toolkit and Benchmark for Multi-agent Zero-shot Coordination
Authors: Shao Zhang, Wenhao Zhang, Wentao Dong, Jingxiao Chen, Ying Wen, Weinan Zhang Xihuai Wang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Zero-shot coordination (ZSC) is a new cooperative multi-agent reinforcement learning (MARL) challenge that aims to train an ego agent to work with diverse, unseen partners during deployment. The significant difference between the deployment-time partners' distribution and the training partners' distribution determined by the training algorithm makes ZSC a unique out-of-distribution (OOD) generalization challenge. The potential distribution gap between evaluation and deployment-time partners leads to inadequate evaluation, which is exacerbated by the lack of appropriate evaluation metrics. In this paper, we present ZSC-Eval, the first evaluation toolkit and benchmark for ZSC algorithms.  ZSC-Eval consists of: 1) Generation of evaluation partner candidates through behavior-preferring rewards to approximate deployment-time partners' distribution; 2) Selection of evaluation partners by Best-Response Diversity (BR-Div); 3) Measurement of generalization performance with various evaluation partners via the Best-Response Proximity (BR-Prox) metric. We use ZSC-Eval to benchmark ZSC algorithms in Overcooked and Google Research Football environments and get novel empirical findings.  We also conduct a human experiment of current ZSC algorithms to verify the ZSC-Eval's consistency with human evaluation. ZSC-Eval is now available at https://github.com/sjtu-marl/ZSC-Eval.
Referencing Where to Focus: Improving Visual Grounding with Referential Query
Authors: Zhuotao Tian, Qingpei Guo, Zheng Qin, Sanping Zhou, Ming Yang, Le Wang Yabing Wang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Visual Grounding aims to localize the referring object in an image given a natural language expression. Recent advancements in DETR-based visual grounding methods have attracted considerable attention, as they directly predict the coordinates of the target object without relying on additional efforts, such as pre-generated proposal candidates or pre-defined anchor boxes. However, existing research primarily focuses on designing stronger multi-modal decoder, which typically generates learnable queries by random initialization or by using linguistic embeddings.  This vanilla query generation approach inevitably increases the learning difficulty for the model, as it does not involve any target-related information at the beginning of decoding. Furthermore, they only use the deepest image feature during the query learning process, overlooking the importance of features from other levels. To address these issues, we propose a novel approach, called RefFormer. It consists of the query adaption module that can be seamlessly integrated into CLIP and generate the referential query to provide the prior context for decoder, along with a task-specific decoder. By incorporating the referential query into the decoder, we can effectively mitigate the learning difficulty of the decoder, and accurately concentrate on the target object. Additionally, our proposed query adaption module can also act as an adapter, preserving the rich knowledge within CLIP without the need to tune the parameters of the backbone network. Extensive experiments demonstrate the effectiveness and efficiency of our proposed method, outperforming state-of-the-art approaches on five visual grounding benchmarks.
Remove that Square Root: A New Efficient Scale-Invariant Version of AdaGrad
Authors: Nazarii Tupitsa, Nicolas Loizou, Samuel Horváth, Martin Takáč, Eduard Gorbunov Sayantan Choudhury
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Adaptive methods are extremely popular in machine learning as they make learning rate tuning less expensive. This paper introduces a novel optimization algorithm named KATE, which presents a scale-invariant adaptation of the well-known AdaGrad algorithm. We prove the scale-invariance of KATE for the case of Generalized Linear Models. Moreover, for general smooth non-convex problems, we establish a convergence rate of  $O((\log T)/\sqrt{T})$ for KATE, matching the best-known ones for AdaGrad and Adam. We also compare KATE to other state-of-the-art adaptive algorithms Adam and AdaGrad in numerical experiments with different problems, including complex machine learning tasks like image classification and text classification on real data. The results indicate that KATE consistently outperforms AdaGrad and matches/surpasses the performance of Adam in all considered scenarios.
CausalStock: Deep End-to-end Causal Discovery for News-driven Multi-stock Movement Prediction
Authors: Yuebo Sun, Yuxin Lin, Xin Gao, Shuo Shang, Rui Yan Shuqi Li
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: There are two issues in news-driven multi-stock movement prediction tasks that are not well solved in the existing works. On the one hand, "relation discovery" is a pivotal part when leveraging the price information of other stocks to achieve accurate stock movement prediction. Given that stock relations are often unidirectional, such as the "supplier-consumer" relationship, causal relations are more appropriate to capture the impact between stocks. On the other hand, there is substantial noise existing in the news data leading to extracting effective information with difficulty. With these two issues in mind, we propose a novel framework called CausalStock for news-driven multi-stock movement prediction, which discovers the temporal causal relations between stocks. We design a lag-dependent temporal causal discovery mechanism to model the temporal causal graph distribution. Then a Functional Causal Model is employed to encapsulate the discovered causal relations and predict the stock movements. Additionally, we propose a Denoised News Encoder by taking advantage of the excellent text evaluation ability of large language models (LLMs) to extract useful information from massive news data. The experiment results show that CausalStock outperforms the strong baselines for both news-driven multi-stock movement prediction and multi-stock movement prediction tasks on six real-world datasets collected from the US, China, Japan, and UK markets. Moreover, getting benefit from the causal relations, CausalStock could offer a clear prediction mechanism with good explainability.
Improved Distribution Matching Distillation for Fast Image Synthesis
Authors: Michaël Gharbi, Taesung Park, Richard Zhang, Eli Shechtman, Frédo Durand, William T. Freeman Tianwei Yin
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Recent approaches have shown promises distilling expensive diffusion models into efficient one-step generators.Amongst them, Distribution Matching Distillation (DMD) produces one-step generators that match their teacher in distribution, i.e., the distillation process does not enforce a one-to-one correspondence with the sampling trajectories of their teachers.However, to ensure stable training in practice, DMD requires an additional regression loss computed using a large set of noise--image pairs, generated by the teacher with many steps of a deterministic sampler.This is not only computationally expensive for large-scale text-to-image synthesis, but it also limits the student's quality, tying it too closely to the teacher's original sampling paths.We introduce DMD2, a set of techniques that lift this limitation and improve DMD training.First, we eliminate the regression loss and the need for expensive dataset construction.We show that the resulting instability is due to the "fake" critic not estimating the distribution of generated samples with sufficient accuracy and propose a two time-scale update rule as a remedy.Second, we integrate a GAN loss into the distillation procedure, discriminating between generated samples and real images.This lets us train the student model on real data, thus mitigating the imperfect "real" score estimation from the teacher model, and thereby enhancing quality.Third, we introduce a new training procedure that enables multi-step sampling in the student, andaddresses the training--inference input mismatch of previous work, by simulating inference-time generator samples during training. Taken together, our improvements set new benchmarks in one-step image generation, with FID scores of 1.28 on ImageNet-64×64 and 8.35 on zero-shot COCO 2014, surpassing the original teacher despite a 500X reduction in inference cost.Further, we show our approach can generate megapixel images by distilling SDXL, demonstrating exceptional visual quality among few-step methods, and surpassing the teacher. We release our code and pretrained models.
Expert-level protocol translation for self-driving labs
Authors: Fanxu Meng, Haofei Hou, Zhangqian Bi, Qiao Xu, Lecheng Ruan, Qining Wang Yu-Zhe Shi
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Recent development in Artificial Intelligence (AI) models has propelled their application in scientific discovery, but the validation and exploration of these discoveries require subsequent empirical experimentation. The concept of self-driving laboratories promises to automate and thus boost the experimental process following AI-driven discoveries. However, the transition of experimental protocols, originally crafted for human comprehension, into formats interpretable by machines presents significant challenges, which, within the context of specific expert domain, encompass the necessity for structured as opposed to natural language, the imperative for explicit rather than tacit knowledge, and the preservation of causality and consistency throughout protocol steps. Presently, the task of protocol translation predominantly requires the manual and labor-intensive involvement of domain experts and information technology specialists, rendering the process time-intensive. To address these issues, we propose a framework that automates the protocol translation process through a three-stage workflow, which incrementally constructs Protocol Dependence Graphs (PDGs) that approach structured on the syntax level, completed on the semantics level, and linked on the execution level. Quantitative and qualitative evaluations have demonstrated its performance at par with that of human experts, underscoring its potential to significantly expedite and democratize the process of scientific discovery by elevating the automation capabilities within self-driving laboratories.
Satformer: Accurate and Robust Traffic Data Estimation for Satellite Networks
Authors: Xiyuan Liu, Wenting Wei, Chengbin Liang, Huaxi Gu Liang Qin
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The operations and maintenance of satellite networks heavily depend on traffic measurements. Due to the large-scale and highly dynamic nature of satellite networks, global measurement encounters significant challenges in terms of complexity and overhead. Estimating global network traffic data from partial traffic measurements is a promising solution. However, the majority of current estimation methods concentrate on low-rank linear decomposition, which is unable to accurately estimate. The reason lies in its inability to capture the intricate nonlinear spatio-temporal relationship found in large-scale, highly dynamic traffic data. This paper proposes Satformer, an accurate and robust method for estimating traffic data in satellite networks. In Satformer, we innovatively incorporate an adaptive sparse spatio-temporal attention mechanism. In the mechanism, more attention is paid to specific local regions of the input tensor to improve the model's sensitivity on details and patterns. This method enhances its capability to capture nonlinear spatio-temporal relationships. Experiments on small, medium, and large-scale satellite networks datasets demonstrate that Satformer outperforms mathematical and neural baseline methods notably. It provides substantial improvements in reducing errors and maintaining robustness, especially for larger networks. The approach shows promise for deployment in actual systems.
Generalized Tensor Decomposition for Understanding Multi-Output Regression under Combinatorial Shifts
Authors: Yuning Qiu, Mingyuan Bai, Zhong Jin, Guoxu Zhou, Qibin Zhao Andong Wang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In multi-output regression, we identify a previously neglected challenge that arises from the inability of training distribution to cover all combinations of input features, leading to combinatorial distribution shift (CDS). To the best of our knowledge, this is the first work to formally define and address this problem. We tackle it through a novel tensor decomposition perspective, proposing the Functional t-Singular Value Decomposition (Ft-SVD) theorem which extends the classical tensor SVD to infinite and continuous feature domains, providing a natural tool for representing and analyzing multi-output functions. Within the Ft-SVD framework, we formulate the multi-output regression problem under CDS as a low-rank tensor estimation problem under the missing not at random (MNAR) setting, and introduce a series of assumptions about the true functions, training and testing distributions, and spectral properties of the ground-truth embeddings, making the problem more tractable.To address the challenges posed by CDS in multi-output regression, we develop a tailored Double-Stage Empirical Risk Minimization (ERM-DS) algorithm that leverages the spectral properties of the embeddings and uses specific hypothesis classes in each frequency component to better capture the varying spectral decay patterns. We provide rigorous theoretical analyses that establish performance guarantees for the ERM-DS algorithm. This work lays a preliminary theoretical foundation for multi-output regression under CDS.
Unleashing the Denoising Capability of Diffusion Prior for Solving Inverse Problems
Authors: Jiaxin Zhuang, Cheng Jin, Gen Li, Yuantao Gu Jiawei Zhang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The recent emergence of diffusion models has significantly advanced the precision of learnable priors, presenting innovative avenues for addressing inverse problems. Previous works have endeavored to integrate diffusion priors into the maximum a posteriori estimation (MAP) framework and design optimization methods to solve the inverse problem. However, prevailing optimization-based rithms primarily exploit the prior information within the diffusion models while neglecting their denoising capability. To bridge this gap, this work leverages the diffusion process to reframe noisy inverse problems as a two-variable constrained optimization task by introducing an auxiliary optimization variable that represents a 'noisy' sample at an equivalent denoising step. The projection gradient descent method is efficiently utilized to solve the corresponding optimization problem by truncating the gradient through the $\mu$-predictor. The proposed algorithm, termed ProjDiff, effectively harnesses the prior information and the denoising capability of a pre-trained diffusion model within the optimization framework. Extensive experiments on the image restoration tasks and source separation and partial generation tasks demonstrate that ProjDiff exhibits superior performance across various linear and nonlinear inverse problems, highlighting its potential for practical applications. Code is available at https://github.com/weigerzan/ProjDiff/.
Task Confusion and Catastrophic Forgetting in Class-Incremental Learning: A Mathematical Framework for Discriminative and Generative Modelings
Authors: II-Min Kim Milad Khademi Nori
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In class-incremental learning (class-IL), models must classify all previously seen classes at test time without task-IDs, leading to task confusion. Despite being a key challenge, task confusion lacks a theoretical understanding. We present a novel mathematical framework for class-IL and prove the Infeasibility Theorem, showing optimal class-IL is impossible with discriminative modeling due to task confusion. However, we establish the Feasibility Theorem, demonstrating that generative modeling can achieve optimal class-IL by overcoming task confusion. We then assess popular class-IL strategies, including regularization, bias-correction, replay, and generative classifier, using our framework. Our analysis suggests that adopting generative modeling, either for generative replay or direct classification (generative classifier), is essential for optimal class-IL.
Stepping on the Edge: Curvature Aware Learning Rate Tuners
Authors: Atish Agarwala, Jean-Bastien Grill, Grzegorz Swirszcz, Mathieu Blondel, Fabian Pedregosa Vincent Roulet
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Curvature information -- particularly, the largest eigenvalue of the lossHessian, known as the sharpness -- often forms the basis for learning ratetuners. However, recent work has shown that the curvature information undergoescomplex dynamics during training, going from a phase of increasing sharpness toeventual stabilization. We analyze the closed-loop feedback effect betweenlearning rate tuning and curvature. We find that classical learning rate tunersmay yield greater one-step loss reduction, yet they ultimately underperform inthe long term when compared to constant learning rates in the full batch regime.These models break the stabilization of the sharpness, which we explain using asimplified model of the joint dynamics of the learning rate and the curvature.To further investigate these effects, we introduce a new learning rate tuningmethod, Curvature Dynamics Aware Tuning (CDAT), which prioritizes long termcurvature stabilization over instantaneous progress on the objective. In thefull batch regime, CDAT shows behavior akin to prefixed warm-up schedules on deeplearning objectives, outperforming tuned constant learning rates. In the minibatch regime, we observe that stochasticity introduces confounding effects thatexplain the previous success of some learning rate tuners at appropriate batchsizes. Our findings highlight the critical role of understanding the jointdynamics of the learning rate and curvature, beyond greedy minimization, todiagnose failures and design effective adaptive learning rate tuners.
Do's and Don'ts: Learning Desirable Skills with Instruction Videos
Authors: Byungkun Lee, Hojoon Lee, Dongyoon Hwang, Donghu Kim, Jaegul Choo Hyunseung Kim
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Unsupervised skill discovery is a learning paradigm that aims to acquire diverse behaviors without explicit rewards. However, it faces challenges in learning complex behaviors and often leads to learning unsafe or undesirable behaviors. For instance, in various continuous control tasks, current unsupervised skill discovery methods succeed in learning basic locomotions like standing but struggle with learning more complex movements such as walking and running. Moreover, they may acquire unsafe behaviors like tripping and rolling or navigate to undesirable locations such as pitfalls or hazardous areas. In response, we present DoDont (Do’s and Dont’s), an instruction-based skill discovery algorithm composed of two stages. First, in instruction learning stage, DoDont leverages action-free instruction videos to train an instruction network to distinguish desirable transitions from undesirable ones. Then, in the skill learning stage, the instruction network adjusts the reward function of the skill discovery algorithm to weight the desired behaviors. Specifically, we integrate the instruction network into a distance-maximizing skill discovery algorithm, where the instruction network serves as the distance function. Empirically, with less than 8 instruction videos, DoDont effectively learns desirable behaviors and avoids undesirable ones across complex continuous control tasks. Code and videos are available at https://mynsng.github.io/dodont/
Towards Accurate and Fair Cognitive Diagnosis via Monotonic Data Augmentation
Authors: Wei Song, Qi Liu, Qingyang Mao, Yiyan Wang, Weibo Gao, Zhenya Huang, Shijin Wang, Enhong Chen Zheng Zhang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Intelligent education stands as a prominent application of machine learning. Within this domain, cognitive diagnosis (CD) is a key research focus that aims to diagnose students' proficiency levels in specific knowledge concepts. As a crucial task within the field of education, cognitive diagnosis encompasses two fundamental requirements: accuracy and fairness. Existing studies have achieved significant success by primarily utilizing observed historical logs of student-exercise interactions. However, real-world scenarios often present a challenge, where a substantial number of students engage with a limited number of exercises. This data sparsity issue can lead to both inaccurate and unfair diagnoses. To this end, we introduce a monotonic data augmentation framework, CMCD, to tackle the data sparsity issue and thereby achieve accurate and fair CD results. Specifically, CMCD integrates the monotonicity assumption, a fundamental educational principle in CD, to establish two constraints for data augmentation. These constraints are general and can be applied to the majority of CD backbones. Furthermore, we provide theoretical analysis to guarantee the accuracy and convergence speed of CMCD. Finally, extensive experiments on real-world datasets showcase the efficacy of our framework in addressing the data sparsity issue with accurate and fair CD results.
MAGNET: Improving the Multilingual Fairness of Language Models with Adaptive Gradient-Based Tokenization
Authors: Sachin Kumar, Hila Gonen, Valentin Hofmann, Tomasz Limisiewicz, Yulia Tsvetkov, Noah A. Smith Orevaoghene Ahia
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In multilingual settings, non-Latin scripts and low-resource languages are usually disadvantaged in terms of language models’ utility, efficiency, and cost. Specifically, previous studies have reported multiple modeling biases that the current tokenization algorithms introduce to non-Latin script languages, the main one being over-segmentation. In this work, we propose MAGNET— multilingual adaptive gradient-based tokenization—to reduce over-segmentation via adaptive gradient-based subword tokenization. MAGNET learns to predict segment boundaries between byte tokens in a sequence via sub-modules within the model, which act as internal boundary predictors (tokenizers). Previous gradient-based tokenization methods aimed for uniform compression across sequences by integrating a single boundary predictor during training and optimizing it end-to-end through stochastic reparameterization alongside the next token prediction objective. However, this approach still results in over-segmentation for non-Latin script languages in multilingual settings. In contrast, MAGNET offers a customizable architecture where byte-level sequences are routed through language-script-specific predictors, each optimized for its respective language script. This modularity enforces equitable segmentation granularity across different language scripts compared to previous methods. Through extensive experiments, we demonstrate that in addition to reducing segmentation disparities, MAGNET also enables faster language modeling and improves downstream utility.
Action Gaps and Advantages in Continuous-Time Distributional Reinforcement Learning
Authors: Marc G. Bellemare, David Meger, Patrick Shafto, Yash Jhaveri Harley Wiltzer
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: When decisions are made at high frequency, traditional reinforcement learning (RL) methods struggle to accurately estimate action values. In turn, their performance is inconsistent and often poor. Whether the performance of distributional RL (DRL) agents suffers similarly, however, is unknown. In this work, we establish that DRL agents are sensitive to the decision frequency. We prove that action-conditioned return distributions collapse to their underlying policy's return distribution as the decision frequency increases. We quantify the rate of collapse of these return distributions and exhibit that their statistics collapse at different rates. Moreover, we define distributional perspectives on action gaps and advantages. In particular, we introduce the superiority as a probabilistic generalization of the advantage---the core object of approaches to mitigating performance issues in high-frequency value-based RL. In addition, we build a superiority-based DRL algorithm. Through simulations in an option-trading domain, we validate that proper modeling of the superiority distribution produces improved controllers at high decision frequencies.