mtybilly/Instruct2DS huggingface dataset:
Reasoning Multi-Agent Behavioral Topology for Interactive Autonomous Driving
Authors: Haochen Liu, Li Chen, Yu Qiao, Chen Lv, Hongyang Li
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Autonomous driving system aims for safe and social-consistent driving through the behavioral integration among interactive agents. However, challenges remain due to multi-agent scene uncertainty and heterogeneous interaction. Current dense and sparse behavioral representations struggle with inefficiency and inconsistency in multi-agent modeling, leading to instability of collective behavioral patterns when integrating prediction and planning (IPP). To address this, we initiate a topological formation that serves as a compliant behavioral foreground to guide downstream trajectory generations. Specifically, we introduce Behavioral Topology (BeTop), a pivotal topological formulation that explicitly represents the consensual behavioral pattern among multi-agent future. BeTop is derived from braid theory to distill compliant interactive topology from multi-agent future trajectories. A synergistic learning framework (BeTopNet) supervised by BeTop facilitates the consistency of behavior prediction and planning within the predicted topology priors. Through imitative contingency learning, BeTop also effectively manages behavioral uncertainty for prediction and planning. Extensive verification on large-scale real-world datasets, including nuPlan and WOMD, demonstrates that BeTop achieves state-of-the-art performance in both prediction and planning tasks. Further validations on the proposed interactive scenario benchmark showcase planning compliance in interactive cases. Code and model is available at https://github.com/OpenDriveLab/BeTop.
In-Context Learning with Transformers: Softmax Attention Adapts to Function Lipschitzness
Authors: Liam Collins, Advait Parulekar, Aryan Mokhtari, Sujay Sanghavi, Sanjay Shakkottai
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: A striking property of transformers is their ability to perform in-context learning (ICL), a machine learning framework in which the learner is presented with a novel context during inference implicitly through some data, and tasked with making a prediction in that context. As such, that learner must adapt to the context without additional training. We explore the role of softmax attention in an ICL setting where each context encodes a regression task. We show that an attention unit learns a window that it uses to implement a nearest-neighbors predictor adapted to the landscape of the pretraining tasks. Specifically, we show that this window widens with decreasing Lipschitzness and increasing label noise in the pretraining tasks. We also show that on low-rank, linear problems, the attention unit learns to project onto the appropriate subspace before inference. Further, we show that this adaptivity relies crucially on the softmax activation and thus cannot be replicated by the linear activation often studied in prior theoretical analyses.
Rethinking the Membrane Dynamics and Optimization Objectives of Spiking Neural Networks
Authors: Hangchi Shen, Qian Zheng, Huamin Wang, Gang Pan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Despite spiking neural networks (SNNs) have demonstrated notable energy efficiency across various fields, the limited firing patterns of spiking neurons within fixed time steps restrict the expression of information, which impedes further improvement of SNN performance. In addition, current implementations of SNNs typically consider the firing rate or average membrane potential of the last layer as the output, lacking exploration of other possibilities. In this paper, we identify that the limited spike patterns of spiking neurons stem from the initial membrane potential (IMP), which is set to 0. By adjusting the IMP, the spiking neurons can generate additional firing patterns and pattern mappings. Furthermore, we find that in static tasks, the accuracy of SNNs at each time step increases as the membrane potential evolves from zero. This observation inspires us to propose a learnable IMP, which can accelerate the evolution of membrane potential and enables higher performance within a limited number of time steps. Additionally, we introduce the last time step (LTS) approach to accelerate convergence in static tasks, and we propose a label smooth temporal efficient training (TET) loss to mitigate the conflicts between optimization objective and regularization term in the vanilla TET. Our methods improve the accuracy by 4.05\% on ImageNet compared to baseline and achieve state-of-the-art performance of 87.80\% on CIFAR10-DVS and 87.86\% on N-Caltech101.
Collaborative Refining for Learning from Inaccurate Labels
Authors: Bin Han, Yi-Xuan Sun, Ya-Lin Zhang, Libang Zhang, Haoran Hu, Longfei Li, Jun Zhou, Guo Ye, Huimei He
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: This paper considers the problem of learning from multiple sets of inaccurate labels, which can be easily obtained from low-cost annotators, such as rule-based annotators. Previous works typically concentrate on aggregating information from all the annotators, overlooking the significance of data refinement. This paper presents a collaborative refining approach for learning from inaccurate labels. To refine the data, we introduce the annotator agreement as an instrument, which refers to whether multiple annotators agree or disagree on the labels for a given sample. For samples where some annotators disagree, a comparative strategy is proposed to filter noise. Through theoretical analysis, the connections among multiple sets of labels, the respective models trained on them, and the true labels are uncovered to identify relatively reliable labels. For samples where all annotators agree, an aggregating strategy is designed to mitigate potential noise. Guided by theoretical bounds on loss values, a sample selection criterion is introduced and modified to be more robust against potentially problematic values. Through these two methods, all the samples are refined during training, and these refined samples are used to train a lightweight model simultaneously. Extensive experiments are conducted on benchmark and real-world datasets to demonstrate the superiority of our methods.
CausalChaos! Dataset for Comprehensive Causal Action Question Answering Over Longer Causal Chains Grounded in Dynamic Visual Scenes
Authors: Paritosh Parmar, Eric Peh, Ruirui Chen, Ting En Lam, Yuhan Chen, Elston Tan, Basura Fernando
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Causal video question answering (QA) has garnered increasing interest, yet existing datasets often lack depth in causal reasoning. To address this gap, we capitalize on the unique properties of cartoons and construct CausalChaos!, a novel, challenging causal Why-QA dataset built upon the iconic "Tom and Jerry" cartoon series. Cartoons use the principles of animation that allow animators to create expressive, unambiguous causal relationships between events to form a coherent storyline. Utilizing these properties, along with thought-provoking questions and multi-level answers (answer and detailed causal explanation), our questions involve causal chains that interconnect multiple dynamic interactions between characters and visual scenes. These factors demand models to solve more challenging, yet well-defined causal relationships. We also introduce hard incorrect answer mining, including a causally confusing version that is even more challenging. While models perform well, there is much room for improvement, especially, on open-ended answers. We identify more advanced/explicit causal relationship modeling \& joint modeling of vision and language as the immediate areas for future efforts to focus upon. Along with the other complementary datasets, our new challenging dataset will pave the way for these developments in the field. Dataset and Code: https://github.com/LUNAProject22/CausalChaos
Improved Regret of Linear Ensemble Sampling
Authors: Harin Lee, Min-hwan Oh
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In this work, we close the fundamental gap of theory and practice by providing an improved regret bound for linear ensemble sampling. We prove that with an ensemble size logarithmic in $T$, linear ensemble sampling can achieve a frequentist regret bound of $\tilde{\mathcal{O}}(d^{3/2}\sqrt{T})$, matching state-of-the-art results for randomized linear bandit algorithms, where $d$ and $T$ are the dimension of the parameter and the time horizon respectively. Our approach introduces a general regret analysis framework for linear bandit algorithms. Additionally, we reveal a significant relationship between linear ensemble sampling and Linear Perturbed-History Exploration (LinPHE), showing that LinPHE is a special case of linear ensemble sampling when the ensemble size equals $T$. This insight allows us to derive a new regret bound of $\tilde{\mathcal{O}}(d^{3/2}\sqrt{T})$ for LinPHE, independent of the number of arms. Our contributions advance the theoretical foundation of ensemble sampling, bringing its regret bounds in line with the best known bounds for other randomized exploration algorithms.
Learning Equilibria in Adversarial Team Markov Games: A Nonconvex-Hidden-Concave Min-Max Optimization Problem
Authors: Fivos Kalogiannis, Jingming Yan, Ioannis Panageas
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We study the problem of learning a Nash equilibrium (NE) in Markov games which is a cornerstone in multi-agent reinforcement learning (MARL). In particular, we focus on infinite-horizon adversarial team Markov games (ATMGs) in which agents that share a common reward function compete against a single opponent, *the adversary*. These games unify two-player zero-sum Markov games and Markov potential games, resulting in a setting that encompasses both collaboration and competition. Kalogiannis et al. (2023) provided an efficient equilibrium computation algorithm for ATMGs which presumes knowledge of the reward and transition functions and has no sample complexity guarantees. We contribute a learning algorithm that utilizes MARL policy gradient methods with iteration and sample complexity that is polynomial in the approximation error $\epsilon$ and the natural parameters of the ATMG, resolving the main caveats of the solution by (Kalogiannis et al., 2023). It is worth noting that previously, the existence of learning algorithms for NE was known for Markov two-player zero-sum and potential games but not for ATMGs.    Seen through the lens of min-max optimization, computing a NE in these games consists a nonconvex--nonconcave saddle-point problem. Min-max optimization has received an extensive study. Nevertheless, the case of nonconvex--nonconcave landscapes remains elusive: in full generality, finding saddle-points is computationally intractable (Daskalakis et al., 2021). We circumvent the aforementioned intractability by developing techniques that exploit the hidden structure of the objective function via a nonconvex--concave reformulation. However, this introduces a challenge of a feasibility set with coupled constraints. We tackle these challenges by establishing novel techniques for optimizing weakly-smooth nonconvex functions, extending the framework of (Devolder et al., 2014).
BEACON: Benchmark for Comprehensive RNA Tasks and Language Models
Authors: Yuchen Ren, Zhiyuan Chen, Lifeng Qiao, Hongtai Jing, Yuchen Cai, Sheng Xu, Peng Ye, Xinzhu Ma, Siqi Sun, Hongliang Yan, Dong Yuan, Wanli Ouyang, Xihui Liu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: RNA plays a pivotal role in translating genetic instructions into functional outcomes, underscoring its importance in biological processes and disease mechanisms. Despite the emergence of numerous deep learning approaches for RNA, particularly universal RNA language models, there remains a significant lack of standardized benchmarks to assess the effectiveness of these methods. In this study, we introduce the first comprehensive RNA benchmark BEACON BEnchmArk for  COmprehensive RNA Task and Language Models).First, BEACON comprises 13 distinct tasks derived from extensive previous work covering structural analysis, functional studies, and engineering applications, enabling a comprehensive assessment of the performance of methods on various RNA understanding tasks. Second, we examine a range of models, including traditional approaches like CNNs, as well as advanced RNA foundation models based on language models, offering valuable insights into the task-specific performances of these models. Third, we investigate the vital RNA language model components from the tokenizer and positional encoding aspects. Notably, our findings emphasize the superiority of single nucleotide tokenization and the effectiveness of Attention with Linear Biases (ALiBi) over traditional positional encoding methods. Based on these insights, a simple yet strong baseline called BEACON-B is proposed, which can achieve outstanding performance with limited data and computational resources. The datasets and source code of our benchmark are available at https://github.com/terry-r123/RNABenchmark.
InterpBench: Semi-Synthetic Transformers for Evaluating Mechanistic Interpretability Techniques
Authors: Rohan Gupta, Iván Arcuschin, Thomas Kwa, Adrià Garriga-Alonso
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Mechanistic interpretability methods aim to identify the algorithm a neural network implements, but it is difficult to validate such methods when the true algorithm is unknown. This work presents InterpBench, a collection of semi-synthetic yet realistic transformers with known circuits for evaluating these techniques. We train simple neural networks using a stricter version of Interchange Intervention Training (IIT) which we call Strict IIT (SIIT). Like the original, SIIT trains neural networks by aligning their internal computation with a desired high-level causal model, but it also prevents non-circuit nodes from affecting the model's output. We evaluate SIIT on sparse transformers produced by the Tracr tool and find that SIIT models maintain Tracr's original circuit while being more realistic. SIIT can also train transformers with larger circuits, like Indirect Object Identification (IOI). Finally, we use our benchmark to evaluate existing circuit discovery techniques.
Understanding Model Selection for Learning in Strategic Environments
Authors: Tinashe Handina, Eric Mazumdar
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The deployment of ever-larger machine learning models reflects a growing consensus that the more expressive the model class one optimizes over—and the more data one has access to—the more one can improve performance. As models get deployed in a variety of real-world scenarios, they inevitably face strategic environments. In this work, we consider the natural question of how the interplay of models and strategic interactions affects the relationship between performance at equilibrium and the expressivity of model classes. We find that strategic interactions can break the conventional view—meaning that performance does not necessarily monotonically improve as model classes get larger or more expressive (even with infinite data).  We show the implications of this result in several contexts including strategic regression, strategic classification, and multi-agent reinforcement learning. In particular, we show that each of these settings admits a Braess' paradox-like phenomenon in which optimizing over less expressive model classes allows one to achieve strictly better equilibrium outcomes. Motivated by these examples, we then propose a new paradigm for model selection in games wherein an agent seeks to choose amongst different model classes to use as their action set in a game.
CALVIN: Improved Contextual Video Captioning via Instruction Tuning
Authors: Gowthami Somepalli, Arkabandhu Chowdhury, Ronen Basri, Jonas Geiping, Tom Goldstein, David Jacobs
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The recent emergence of powerful Vision-Language models (VLMs) has significantly improved image captioning. Some of these models are extended to caption videos as well. However, their capabilities to understand complex scenes are limited, and the descriptions they provide for scenes tend to be overly verbose and focused on the superficial appearance of objects. Scene descriptions, especially in movies, require a deeper contextual understanding, unlike general-purpose video captioning. To address this challenge, we propose a model, CALVIN, a specialized video LLM that leverages previous movie context to generate fully "contextual" scene descriptions. To achieve this, we train our model on a suite of tasks that integrate both image-based question-answering and video captioning within a unified framework, before applying instruction tuning to refine the model's ability to provide scene captions. Lastly, we observe that our model responds well to prompt engineering and few-shot in-context learning techniques, enabling the user to adapt it to any new movie with very little additional annotation.
Homology Consistency Constrained Efficient Tuning for Vision-Language Models
Authors: Huatian Zhang, Lei Zhang, Yongdong Zhang, Zhendong Mao
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Efficient transfer learning has shown remarkable performance in tuning large-scale vision-language models (VLMs) toward downstream tasks with limited data resources. The key challenge of efficient transfer lies in adjusting image-text alignment to be task-specific while preserving pre-trained general knowledge. However, existing methods adjust image-text alignment merely on a set of observed samples, e.g., data set and external knowledge base, which cannot guarantee to keep the correspondence of general concepts between image and text latent manifolds without being disrupted and thereby a weak generalization of the adjusted alignment. In this work, we propose a Homology Consistency (HC) constraint for efficient transfer on VLMs, which explicitly constrains the correspondence of image and text latent manifolds through structural equivalence based on persistent homology in downstream tuning. Specifically, we build simplicial complex on the top of data to mimic the topology of latent manifolds, then track the persistence of the homology classes of topological features across multiple scales, and guide the directions of persistence tracks in image and text manifolds to coincide each other, with a deviating perturbation additionally. For practical application, we tailor the implementation of our proposed HC constraint for two main paradigms of adapter tuning. Extensive experiments on few-shot learning over 11 datasets and domain generalization demonstrate the effectiveness and robustness of our method.
Designing Cell-Type-Specific Promoter Sequences Using Conservative Model-Based Optimization
Authors: Aniketh Janardhan Reddy, Xinyang Geng, Michael H. Herschl, Sathvik Kolli, Aviral Kumar, Patrick D. Hsu, Sergey Levine, Nilah M. Ioannidis
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Gene therapies have the potential to treat disease by delivering therapeutic genetic cargo to disease-associated cells. One limitation to their widespread use is the lack of short regulatory sequences, or promoters, that differentially induce the expression of delivered genetic cargo in target cells, minimizing side effects in other cell types. Such cell-type-specific promoters are difficult to discover using existing methods, requiring either manual curation or access to large datasets of promoter-driven expression from both targeted and untargeted cells. Model-based optimization (MBO) has emerged as an effective method to design biological sequences in an automated manner, and has recently been used in promoter design methods. However, these methods have only been tested using large training datasets that are expensive to collect, and focus on designing promoters for markedly different cell types, overlooking the complexities associated with designing promoters for closely related cell types that share similar regulatory features. Therefore, we introduce a comprehensive framework for utilizing MBO to design promoters in a data-efficient manner, with an emphasis on discovering promoters for similar cell types. We use conservative objective models (COMs) for MBO and highlight practical considerations such as best practices for improving sequence diversity, getting estimates of model uncertainty, and choosing the optimal set of sequences for experimental validation. Using three leukemia cell lines (Jurkat, K562, and THP1), we show that our approach discovers many novel cell-type-specific promoters after experimentally validating the designed sequences. For K562 cells, in particular, we discover a promoter that has 75.85\% higher cell-type-specificity than the best promoter from the initial dataset used to train our models. Our code and data will be available at https://github.com/young-geng/promoter_design.
Matrix Denoising with Doubly Heteroscedastic Noise: Fundamental Limits and Optimal Spectral Methods
Authors: Yihan Zhang, Marco Mondelli
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We study the matrix denoising problem of estimating the singular vectors of a rank-$1$ signal corrupted by noise with both column and row correlations. Existing works are either unable to pinpoint the exact asymptotic estimation error or, when they do so, the resulting approaches (e.g., based on whitening or singular value shrinkage) remain vastly suboptimal. On top of this, most of the literature has focused on the special case of estimating the left singular vector of the signal when the noise only possesses row correlation (one-sided heteroscedasticity). In contrast, our work establishes the information-theoretic and algorithmic limits of matrix denoising with doubly heteroscedastic noise. We characterize the exact asymptotic minimum mean square error, and design a novel spectral estimator with rigorous optimality guarantees: under a technical condition, it attains positive correlation with the signals whenever information-theoretically possible and, for one-sided heteroscedasticity, it also achieves the Bayes-optimal error. Numerical experiments demonstrate the significant advantage of our theoretically principled method with the state of the art. The proofs draw connections with statistical physics and approximate message passing, departing drastically from standard random matrix theory techniques.
Batched Energy-Entropy acquisition for Bayesian Optimization
Authors: Felix Teufel, Carsten Stahlhut, Jesper Ferkinghoff-Borg
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Bayesian optimization (BO) is an attractive machine learning framework for performing sample-efficient global optimization of black-box functions. The optimization process is guided by an acquisition function that selects points to acquire in each round of BO. In batched BO, when multiple points are acquired in parallel, commonly used acquisition functions are often high-dimensional and intractable, leading to the use of sampling-based alternatives. We propose a statistical physics inspired acquisition function that can natively handle batches. Batched Energy-Entropy acquisition for BO (BEEBO) enables tight control of the explore-exploit trade-off of the optimization process and generalizes to heteroskedastic black-box problems. We demonstrate the applicability of BEEBO on a range of problems, showing competitive performance to existing acquisition functions.
SLowcalSGD : Slow Query Points Improve Local-SGD for Stochastic Convex Optimization
Authors: Tehila Dahan, Kfir Y. Levy
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We consider  distributed learning scenarios where $M$ machines interact with a parameter server along several communication rounds in order to minimize a joint objective function. Focusing on the heterogeneous case, where different machines may draw samples from different data-distributions, we design the first local update method that provably benefits over the two most prominent distributed baselines: namely Minibatch-SGD and Local-SGD. Key to our approach is a slow querying technique  that we customize to the distributed setting, which in turn enables a better mitigation of the bias caused by local updates.
Boosting Weakly Supervised Referring Image Segmentation via Progressive Comprehension
Authors: Zaiquan Yang, Yuhao Liu, Jiaying Lin, Gerhard Hancke, Rynson W.H. Lau
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: This paper explores the weakly-supervised referring image segmentation (WRIS) problem, and focuses on a challenging setup where target localization is learned directly from image-text pairs. We note that the input text description typically already contains detailed information on how to localize the target object, and we also observe that humans often follow a step-by-step comprehension process (\ie, progressively utilizing target-related attributes and relations as cues) to identify the target object. Hence, we propose a novel Progressive Comprehension Network (PCNet) to leverage target-related textual cues from the input description for progressively localizing the target object.Specifically, we first use a Large Language Model (LLM) to decompose the input text description into short phrases. These short phrases are taken as target-related cues and fed into a Conditional Referring Module (CRM) in multiple stages, to allow updating the referring text embedding and enhance the response map for target localization in a multi-stage manner.Based on the CRM, we then propose a Region-aware Shrinking (RaS) loss to constrain the visual localization to be conducted progressively in a coarse-to-fine manner across different stages.Finally, we introduce an Instance-aware Disambiguation (IaD) loss to suppress instance localization ambiguity by differentiating overlapping response maps generated by different referring texts on the same image. Extensive experiments show that our method outperforms SOTA methods on three common benchmarks.
When Your AIs Deceive You: Challenges of Partial Observability in Reinforcement Learning from Human Feedback
Authors: Leon Lang, Davis Foote, Stuart Russell, Anca Dragan, Erik Jenner, Scott Emmons
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Past analyses of reinforcement learning from human feedback (RLHF) assume that the human evaluators fully observe the environment. What happens when human feedback is based only on partial observations? We formally define two failure cases: deceptive inflation and overjustification. Modeling the human as Boltzmann-rational w.r.t. a belief over trajectories, we prove conditions under which RLHF is guaranteed to result in policies that deceptively inflate their performance, overjustify their behavior to make an impression, or both. Under the new assumption that the human's partial observability is known and accounted for, we then analyze how much information the feedback process provides about the return function. We show that sometimes, the human's feedback determines the return function uniquely up to an additive constant, but in other realistic cases, there is irreducible ambiguity. We propose exploratory research directions to help tackle these challenges and experimentally validate both the theoretical concerns and potential mitigations, and caution against blindly applying RLHF in partially observable settings.
Identifiable Object-Centric Representation Learning via Probabilistic Slot Attention
Authors: Avinash Kori, Francesco Locatello, Ainkaran Santhirasekaram, Francesca Toni, Ben Glocker, Fabio De Sousa Ribeiro
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Learning modular object-centric representations is said to be crucial for systematic generalization. Existing methods show promising object-binding capabilities empirically, but theoretical identifiability guarantees remain relatively underdeveloped. Understanding when object-centric representations can theoretically be identified is important for scaling slot-based methods to high-dimensional images with correctness guarantees. To that end, we propose a probabilistic slot-attention algorithm that imposes an aggregate mixture prior over object-centric slot representations, thereby providing slot identifiability guarantees without supervision, up to an equivalence relation. We provide empirical verification of our theoretical identifiability result using both simple 2-dimensional data and high-resolution imaging datasets.
Piecewise deterministic generative models
Authors: Andrea Bertazzi, Dario Shariatian, Umut Simsekli, Eric Moulines, Alain Durmus
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We introduce a novel class of generative models based on piecewise deterministic Markov processes (PDMPs), a family of non-diffusive stochastic processes consisting of deterministic motion and random jumps at random times. Similarly to diffusions, such Markov processes admit time reversals that turn out to be PDMPs as well. We apply this observation to three PDMPs considered in the literature: the Zig-Zag process, Bouncy Particle Sampler, and Randomised Hamiltonian Monte Carlo. For these three particular instances, we show that the jump rates and kernels of the corresponding time reversals admit explicit expressions depending on some conditional densities of the PDMP under consideration before and after a jump. Based on these results, we propose efficient training procedures to learn these characteristics and consider methods to approximately simulate the reverse process. Finally, we provide bounds in the total variation distance between the data distribution and the resulting distribution of our model in the case where the base distribution is the standard $d$-dimensional Gaussian distribution. Promising numerical simulations support further investigations into this class of models.
Contrastive losses as generalized models of global epistasis
Authors: David H. Brookes, Jakub Otwinowski, Sam Sinai
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Fitness functions map large combinatorial spaces of biological sequences to properties of interest. Inferring these multimodal functions from experimental data is a central task in modern protein engineering. Global epistasis models are an effective and physically-grounded class of models for estimating fitness functions from observed data. These models assume that a sparse latent function is transformed by a monotonic nonlinearity to emit measurable fitness. Here we demonstrate that minimizing supervised contrastive loss functions, such as the Bradley-Terry loss, is a simple and flexible technique for extracting the sparse latent function implied by global epistasis. We argue by way of a fitness-epistasis uncertainty principle that the nonlinearities in global epistasis models can produce observed fitness functions that do not admit sparse representations, and thus may be inefficient to learn from observations when using a Mean Squared Error (MSE) loss (a common practice). We show that contrastive losses are able to accurately estimate a ranking function from limited data even in regimes where MSE is ineffective and validate the practical utility of this insight by demonstrating that contrastive loss functions result in consistently improved performance on empirical benchmark tasks.
What Makes and Breaks Safety Fine-tuning? A Mechanistic Study
Authors: Samyak Jain, Ekdeep Singh Lubana, Kemal Oksuz, Tom Joy, Philip H.S. Torr, Amartya Sanyal, Puneet K. Dokania
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Safety fine-tuning helps align Large Language Models (LLMs) with human preferences for their safe deployment. To better understand the underlying factors that make models safe via safety fine-tuning, we design a synthetic data generation framework that captures salient aspects of an unsafe input by modeling the interaction between the task the model is asked to perform (e.g., “design”) versus the specific concepts the task is asked to be performed upon (e.g., a “cycle” vs. a “bomb”). Using this, we investigate three well-known safety fine-tuning methods—supervised safety fine-tuning, direct preference optimization, and unlearning—and provide significant evidence demonstrating that these methods minimally transform MLP weights to specifically align unsafe inputs into its weights’ null space. This yields a clustering of inputs based on whether the model deems them safe or not. Correspondingly, when an adversarial input (e.g., a jailbreak) is provided, its activations are closer to safer samples, leading to the model processing such an input as if it were safe. Code is available at https://github.com/fiveai/understandingsafetyfinetuning.
Learning to Handle Complex Constraints  for Vehicle Routing Problems
Authors: Jieyi Bi, Yining Ma, Jianan Zhou, Wen Song, Zhiguang Cao, Yaoxin Wu, Jie Zhang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Vehicle Routing Problems (VRPs) can model many real-world scenarios and often involve complex constraints. While recent neural methods excel in constructing solutions based on feasibility masking, they struggle with handling complex constraints, especially when obtaining the masking itself is NP-hard. In this paper, we propose a novel Proactive Infeasibility Prevention (PIP) framework to advance the capabilities of neural methods towards more complex VRPs. Our PIP integrates the Lagrangian multiplier as a basis to enhance constraint awareness and introduces preventative infeasibility masking to proactively steer the solution construction process. Moreover, we present PIP-D, which employs an auxiliary decoder and two adaptive strategies to learn and predict these tailored masks, potentially enhancing performance while significantly reducing computational costs during training. To verify our PIP designs, we conduct extensive experiments on the highly challenging Traveling Salesman Problem with Time Window (TSPTW), and TSP with Draft Limit (TSPDL) variants under different constraint hardness levels. Notably, our PIP is generic to boost many neural methods, and exhibits both a significant reduction in infeasible rate and a substantial improvement in solution quality.
Normalization Layer Per-Example Gradients are Sufficient to Predict Gradient Noise Scale in Transformers
Authors: Gavia Gray, Aman Tiwari, Shane Bergsma, Joel Hestness
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Per-example gradient norms are a vital ingredient for estimating gradient noise scale (GNS) with minimal variance. Observing the tensor contractions required to compute them, we propose a method with minimal FLOPs in 3D or greater tensor regimes by simultaneously computing the norms while computing the parameter gradients. Using this method we are able to observe the GNS of different layers at higher accuracy than previously possible. We find that the total GNS of contemporary transformer models is predicted well by the GNS of only the normalization layers. As a result, focusing only on the normalization layer, we develop a custom kernel to compute the per-example gradient norms while performing the LayerNorm backward pass with zero throughput overhead. Tracking GNS on only those layers, we are able to guide a practical batch size schedule that reduces training time by 18% on a Chinchilla-optimal language model.
Unifying Homophily and Heterophily for Spectral Graph Neural Networks via Triple Filter Ensembles
Authors: Rui Duan, Mingjian Guang, Junli Wang, Chungang Yan, Hongda Qi, Wenkang Su, Can Tian, Haoran Yang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Polynomial-based learnable spectral graph neural networks (GNNs) utilize polynomial to approximate graph convolutions and have achieved impressive performance on graphs. Nevertheless, there are three progressive problems to be solved. Some models use polynomials with better approximation for approximating filters, yet perform worse on real-world graphs. Carefully crafted graph learning methods, sophisticated polynomial approximations, and refined coefficient constraints leaded to overfitting, which diminishes the generalization of the models. How to design a model that retains the ability of polynomial-based spectral GNNs to approximate filters while it possesses higher generalization and performance? In this paper, we propose a spectral GNN with triple filter ensemble (TFE-GNN), which extracts homophily and heterophily from graphs with different levels of homophily adaptively while utilizing the initial features. Specifically, the first and second ensembles are combinations of a set of base low-pass and high-pass filters, respectively, after which the third ensemble combines them with two learnable coefficients and yield a graph convolution (TFE-Conv). Theoretical analysis shows that the approximation ability of TFE-GNN is consistent with that of ChebNet under certain conditions, namely it can learn arbitrary filters. TFE-GNN can be viewed as a reasonable combination of two unfolded and integrated excellent spectral GNNs, which motivates it to perform well. Experiments show that TFE-GNN achieves high generalization and new state-of-the-art performance on various real-world datasets.
Offline Reinforcement Learning with OOD State Correction and OOD Action Suppression
Authors: Yixiu Mao, Qi Wang, Chen Chen, Yun Qu, Xiangyang Ji
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In offline reinforcement learning (RL), addressing the out-of-distribution (OOD) action issue has been a focus, but we argue that there exists an OOD state issue that also impairs performance yet has been underexplored. Such an issue describes the scenario when the agent encounters states out of the offline dataset during the test phase, leading to uncontrolled behavior and performance degradation. To this end, we propose SCAS, a simple yet effective approach that unifies OOD state correction and OOD action suppression in offline RL. Technically, SCAS achieves value-aware OOD state correction, capable of correcting the agent from OOD states to high-value in-distribution states. Theoretical and empirical results show that SCAS also exhibits the effect of suppressing OOD actions. On standard offline RL benchmarks, SCAS achieves excellent performance without additional hyperparameter tuning. Moreover, benefiting from its OOD state correction feature, SCAS demonstrates enhanced robustness against environmental perturbations.
Dynamic Conditional Optimal Transport through Simulation-Free Flows
Authors: Gavin Kerrigan, Giosue Migliorini, Padhraic Smyth
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We study the geometry of conditional optimal transport (COT) and prove a dynamic formulation which generalizes the Benamou-Brenier Theorem. Equipped with these tools, we propose a simulation-free flow-based method for conditional generative modeling. Our method couples an arbitrary source distribution to a specified target distribution through a triangular COT plan, and a conditional generative model is obtained by approximating the geodesic path of measures induced by this COT plan. Our theory and methods are applicable in infinite-dimensional settings, making them well suited for a wide class of Bayesian inverse problems. Empirically, we demonstrate that our method is competitive on several challenging conditional generation tasks, including an infinite-dimensional inverse problem.
Global Lyapunov functions: a long-standing open problem in mathematics, with symbolic transformers
Authors: Alberto Alfarano, François Charton, Amaury Hayat
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Despite their spectacular progress, language models still struggle on complex reasoning tasks, such as advanced mathematics.We consider a long-standing open problem in mathematics: discovering a Lyapunov function that ensures the global stability of a dynamical system. This problem has no known general solution, and algorithmic solvers only exist for some small polynomial systems.We propose a new method for generating synthetic training samples from random solutions, and show that sequence-to-sequence transformers trained on such datasets perform better than algorithmic solvers and humans on polynomial systems, and can discover new Lyapunov functions for non-polynomial systems.
Neural Collapse Inspired Feature Alignment for Out-of-Distribution Generalization
Authors: Zhikang Chen, Min Zhang, Sen Cui, Haoxuan Li, Gang Niu, Mingming Gong, Changshui Zhang, Kun Zhang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The spurious correlation between the background features of the image and its label arises due to that the samples labeled with the same class in the training set often co-occurs with a specific background, which will cause the encoder to extract non-semantic features for classification, resulting in poor out-of-distribution generalization performance. Although many studies have been proposed to address this challenge, the semantic and spurious features are still difficult to accurately decouple from the original image and fail to achieve high performance with deep learning models. This paper proposes a novel perspective inspired by neural collapse to solve the spurious correlation problem through the alternate execution of environment partitioning and learning semantic masks. Specifically, we propose to assign an environment to each sample by learning a local model for each environment and using maximum likelihood probability. At the same time, we require that the learned semantic mask neurally collapses to the same simplex equiangular tight frame (ETF) in each environment after being applied to the original input. We conduct extensive experiments on four datasets, and the results demonstrate that our method significantly improves out-of-distribution performance.
SSA-Seg: Semantic and Spatial Adaptive Pixel-level Classifier for Semantic Segmentation
Authors: Xiaowen Ma, Zhenliang Ni, Xinghao Chen
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Vanilla pixel-level classifiers for semantic segmentation are based on a certain paradigm, involving the inner product of fixed prototypes obtained from the training set and pixel features in the test image.  This approach, however, encounters significant limitations, i.e., feature deviation in the semantic domain and information loss in the spatial domain. The former struggles with large intra-class variance among pixel features from different images, while the latter fails to utilize the structured information of semantic objects effectively.  This leads to blurred mask boundaries as well as a deficiency of fine-grained recognition capability.  In this paper, we propose a novel Semantic and Spatial Adaptive Classifier (SSA-Seg) to address the above challenges.  Specifically, we employ the coarse masks obtained from the fixed prototypes as a guide to adjust the fixed prototype towards the center of the semantic and spatial domains in the test image.  The adapted prototypes in semantic and spatial domains are then simultaneously considered to accomplish classification decisions.  In addition, we propose an online multi-domain distillation learning strategy to improve the adaption process.  Experimental results on three publicly available benchmarks show that the proposed SSA-Seg significantly improves the segmentation performance of the baseline models with only a minimal increase in computational cost.
Identifying Spatio-Temporal Drivers of Extreme Events
Authors: Mohamad Hakam Shams Eddin, Juergen Gall
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The spatio-temporal relations of impacts of extreme events and their drivers in climate data are not fully understood and there is a need of machine learning approaches to identify such spatio-temporal relations from data. The task, however, is very challenging since there are time delays between extremes and their drivers, and the spatial response of such drivers is inhomogeneous. In this work, we propose a first approach and benchmarks to tackle this challenge. Our approach is trained end-to-end to predict spatio-temporally extremes and spatio-temporally drivers in the physical input variables jointly. By enforcing the network to predict extremes from spatio-temporal binary masks of identified drivers, the network successfully identifies drivers that are correlated with extremes. We evaluate our approach on three newly created synthetic benchmarks, where two of them are based on remote sensing or reanalysis climate data, and on two real-world reanalysis datasets. The source code and datasets are publicly available at the project page https://hakamshams.github.io/IDE.
LiT: Unifying LiDAR "Languages" with LiDAR Translator
Authors: Yixing Lao, Tao Tang, Xiaoyang Wu, Peng Chen, Kaicheng Yu, Hengshuang Zhao
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: LiDAR data exhibits significant domain gaps due to variations in sensors, vehicles, and driving environments, creating “language barriers” that limit the effective use of data across domains and the scalability of LiDAR perception models. To address these challenges, we introduce the LiDAR Translator (LiT), a framework that directly translates LiDAR data across domains, enabling both cross-domain adaptation and multi-domain joint learning. LiT integrates three key components: a scene modeling module for precise foreground and background reconstruction, a LiDAR modeling module that models LiDAR rays statistically and simulates ray-drop, and a fast, hardware-accelerated ray casting engine. LiT enables state-of-the-art zero-shot and unified domain detection across diverse LiDAR datasets, marking a step toward data-driven domain unification for autonomous driving systems. Source code and demos are available at: https://yxlao.github.io/lit.