DeepNLP/ICML-2024-Accepted-Papers huggingface dataset:
Differentiable Distributionally Robust Optimization Layers
Authors: Xutao Ma, Chao Ning, Wenli Du

In recent years, there has been a growing research interest in decision-focused learning, which embeds optimization problems as a layer in learning pipelines and demonstrates a superior performance than the prediction-focused approach. However, for distributionally robust optimization (DRO), a popular paradigm for decision-making under uncertainty, it is still unknown how to embed it as a layer, i.e., how to differentiate decisions with respect to an ambiguity set. In this paper, we develop such differentiable DRO layers for generic mixed-integer DRO problems with parameterized second-order conic ambiguity sets and discuss its extension to Wasserstein ambiguity sets. To differentiate the mixed-integer decisions, we propose a novel dual-view methodology by handling continuous and discrete parts of decisions via different principles. Specifically, we construct a differentiable energy-based surrogate to implement the dual-view methodology and use importance sampling to estimate its gradient. We further prove that such a surrogate enjoys the asymptotic convergency under regularization. As an application of the proposed differentiable DRO layers, we develop a novel decision-focused learning pipeline for contextual distributionally robust decision-making tasks and compare it with the prediction-focused approach in experiments
CKGConv: General Graph Convolution with Continuous Kernels
Authors: Liheng Ma, Soumyasundar Pal, Yitian Zhang, Jiaming Zhou, Yingxue Zhang, Mark Coates

The existing definitions of graph convolution, either from spatial or spectral perspectives, are inflexible and not unified. Defining a general convolution operator in the graph domain is challenging due to the lack of canonical coordinates, the presence of irregular structures, and the properties of graph symmetries. In this work, we propose a novel and general graph convolution framework by parameterizing the kernels as continuous functions of pseudo-coordinates derived via graph positional encoding. We name this Continuous Kernel Graph Convolution (CKGConv). Theoretically, we demonstrate that CKGConv is flexible and expressive. CKGConv encompasses many existing graph convolutions, and exhibits a stronger expressiveness, as powerful as graph transformers in terms of distinguishing non-isomorphic graphs. Empirically, we show that CKGConv-based Networks outperform existing graph convolutional networks and perform comparably to the best graph transformers across a variety of graph datasets. The code and models are publicly available at https://github.com/networkslab/CKGConv.
Reward Shaping for Reinforcement Learning with An Assistant Reward Agent
Authors: Haozhe Ma, Kuankuan Sima, Thanh Vinh Vo, Di Fu, Tze-Yun Leong

Reward shaping is a promising approach to tackle the sparse-reward challenge of reinforcement learning by reconstructing more informative and dense rewards. This paper introduces a novel dual-agent reward shaping framework, composed of two synergistic agents: a policy agent to learn the optimal behavior and a reward agent to generate auxiliary reward signals. The proposed method operates as a self-learning approach, without reliance on expert knowledge or hand-crafted functions. By restructuring the rewards to capture future-oriented information, our framework effectively enhances the sample efficiency and convergence stability. Furthermore, the auxiliary reward signals facilitate the exploration of the environment in the early stage and the exploitation of the policy agent in the late stage, achieving a self-adaptive balance. We evaluate our framework on continuous control tasks with sparse and delayed rewards, demonstrating its robustness and superiority over existing methods.
LLM and Simulation as Bilevel Optimizers: A New Paradigm to Advance Physical Scientific Discovery
Authors: Pingchuan Ma, Tsun-Hsuan Wang, Minghao Guo, Zhiqing Sun, Joshua B. Tenenbaum, Daniela Rus, Chuang Gan, Wojciech Matusik

Large Language Models have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback and grounding it with language to propel advancements in physical scientific discovery. Conversely, human scientists undertake scientific discovery by formulating hypotheses, conducting experiments, and revising theories through observational analysis. Inspired by this, we propose to enhance the knowledge-driven, abstract reasoning abilities of LLMs with the computational strength of simulations. We introduce Scientific Generative Agent (SGA), a bilevel optimization framework: LLMs act as knowledgeable and versatile thinkers, proposing scientific hypotheses and reason about discrete components, such as physics equations or molecule structures; meanwhile, simulations function as experimental platforms, providing observational feedback and optimizing via differentiability for continuous parts, such as physical parameters. We conduct extensive experiments to demonstrate our framework’s efficacy in constitutive law discovery and molecular design, unveiling novel solutions that differ from conventional human expectations yet remain coherent upon analysis.
Fast Peer Adaptation with Context-aware Exploration
Authors: Long Ma, Yuanfei Wang, Fangwei Zhong, Song-Chun Zhu, Yizhou Wang

Fast adapting to unknown peers (partners or opponents) with different strategies is a key challenge in multi-agent games. To do so, it is crucial for the agent to probe and identify the peer’s strategy efficiently, as this is the prerequisite for carrying out the best response in adaptation. However, exploring the strategies of unknown peers is difficult, especially when the games are partially observable and have a long horizon. In this paper, we propose a peer identification reward, which rewards the learning agent based on how well it can identify the behavior pattern of the peer over the historical context, such as the observation over multiple episodes. This reward motivates the agent to learn a context-aware policy for effective exploration and fast adaptation, i.e., to actively seek and collect informative feedback from peers when uncertain about their policies and to exploit the context to perform the best response when confident. We evaluate our method on diverse testbeds that involve competitive (Kuhn Poker), cooperative (PO-Overcooked), or mixed (Predator-Prey-W) games with peer agents. We demonstrate that our method induces more active exploration behavior, achieving faster adaptation and better outcomes than existing methods.
HarmonyDream: Task Harmonization Inside World Models
Authors: Haoyu Ma, Jialong Wu, Ningya Feng, Chenjun Xiao, Dong Li, Jianye Hao, Jianmin Wang, Mingsheng Long

Model-based reinforcement learning (MBRL) holds the promise of sample-efficient learning by utilizing a world model, which models how the environment works and typically encompasses components for two tasks: observation modeling and reward modeling. In this paper, through a dedicated empirical investigation, we gain a deeper understanding of the role each task plays in world models and uncover the overlooked potential of sample-efficient MBRL by mitigating the domination of either observation or reward modeling. Our key insight is that while prevalent approaches of explicit MBRL attempt to restore abundant details of the environment via observation models, it is difficult due to the environment’s complexity and limited model capacity. On the other hand, reward models, while dominating implicit MBRL and adept at learning compact task-centric dynamics, are inadequate for sample-efficient learning without richer learning signals. Motivated by these insights and discoveries, we propose a simple yet effective approach, HarmonyDream, which automatically adjusts loss coefficients to maintain task harmonization, i.e. a dynamic equilibrium between the two tasks in world model learning. Our experiments show that the base MBRL method equipped with HarmonyDream gains 10%-69% absolute performance boosts on visual robotic tasks and sets a new state-of-the-art result on the Atari 100K benchmark. Code is available at https://github.com/thuml/HarmonyDream.
High-dimensional Linear Bandits with Knapsacks
Authors: Wanteng Ma, Dong Xia, Jiashuo Jiang

We study the contextual bandits with knapsack (CBwK) problem under the high-dimensional setting where the dimension of the feature is large. We investigate how to exploit the sparsity structure to achieve improved regret for the CBwK problem. To this end, we first develop an online variant of the hard thresholding algorithm that performs the optimal sparse estimation. We further combine our online estimator with a primal-dual framework, where we assign a dual variable to each knapsack constraint and utilize an online learning algorithm to update the dual variable, thereby controlling the consumption of the knapsack capacity. We show that this integrated approach allows us to achieve a sublinear regret that depends logarithmically on the feature dimension, thus improving the polynomial dependency established in the previous literature. We also apply our framework to the high-dimension contextual bandit problem without the knapsack constraint and achieve optimal regret in both the data-poor regime and the data-rich regime.
SyCoCa: Symmetrizing Contrastive Captioners with Attentive Masking for Multimodal Alignment
Authors: Ziping Ma, Furong Xu, Jian Liu, Ming Yang, Qingpei Guo

Multimodal alignment between language and vision is the fundamental topic in current vision-language model research. Contrastive Captioners (CoCa), as a representative method, integrates Contrastive Language-Image Pretraining (CLIP) and Image Caption (IC) into a unified framework, resulting in impressive results. CLIP imposes a bidirectional constraints on global representations of entire images and sentences. Although IC conducts an unidirectional image-to-text generation on local representation, it lacks any constraint on local text-to-image reconstruction, which limits the ability to understand images at a fine-grained level when aligned with texts. To achieve multimodal alignment from both global and local perspectives, this paper proposes Symmetrizing Contrastive Captioners (SyCoCa), which introduces bidirectional interactions on images and texts across the global and local representation levels. Specifically, we expand a Text-Guided Masked Image Modeling (TG-MIM) head based on ITC and IC heads. The improved SyCoCa further leverages textual cues to reconstruct contextual images and visual cues to predict textual contents. When implementing bidirectional local interactions, the local contents of images tend to be cluttered or unrelated to their textual descriptions. Thus, we employ an attentive masking strategy to select effective image patches for interaction. Extensive experiments on five vision-language tasks, including image-text retrieval, image-captioning, visual question answering, and zero-shot/finetuned image classification, validate the effectiveness of our proposed method.
The Surprising Effectiveness of Skip-Tuning in Diffusion Sampling
Authors: Jiajun Ma, Shuchen Xue, Tianyang Hu, Wenjia Wang, Zhaoqiang Liu, Zhenguo Li, Zhi-Ming Ma, Kenji Kawaguchi

With the incorporation of the UNet architecture, diffusion probabilistic models have become a dominant force in image generation tasks. One key design in UNet is the skip connections between the encoder and decoder blocks. Although skip connections have been shown to improve training stability and model performance, we point out that such shortcuts can be a limiting factor for the complexity of the transformation. As the sampling steps decrease, the generation process and the role of the UNet get closer to the push-forward transformations from Gaussian distribution to the target, posing a challenge for the network’s complexity. To address this challenge, we propose Skip-Tuning, a simple yet surprisingly effective training-free tuning method on the skip connections. For instance, our method can achieve 100% FID improvement for pretrained EDM on ImageNet 64 with only 19 NFEs (1.75), breaking the limit of ODE samplers regardless of sampling steps. Surprisingly, the improvement persists when we increase the number of sampling steps and can even surpass the best result from EDM-2 (1.58) with only 39 NFEs (1.57). Comprehensive exploratory experiments are conducted to shed light on the surprising effectiveness of our Skip-Tuning. We observe that while Skip-Tuning increases the score-matching losses in the pixel space, the losses in the feature space are reduced, particularly at intermediate noise levels, which coincide with the most effective range accounting for image quality improvement.
Correcting Diffusion-Based Perceptual Image Compression with Privileged End-to-End Decoder
Authors: Yiyang Ma, Wenhan Yang, Jiaying Liu

The images produced by diffusion models can attain excellent perceptual quality. However, it is challenging for diffusion models to guarantee distortion, hence the integration of diffusion models and image compression models still needs more comprehensive explorations. This paper presents a diffusion-based image compression method that employs a privileged end-to-end decoder model as correction, which achieves better perceptual quality while guaranteeing the distortion to an extent. We build a diffusion model and design a novel paradigm that combines the diffusion model and an end-to-end decoder, and the latter is responsible for transmitting the privileged information extracted at the encoder side. Specifically, we theoretically analyze the reconstruction process of the diffusion models at the encoder side with the original images being visible. Based on the analysis, we introduce an end-to-end convolutional decoder to provide a better approximation of the score function $\nabla_{\mathbf{x}_t}\log p(\mathbf{x}_t)$ at the encoder side and effectively transmit the combination. Experiments demonstrate the superiority of our method in both distortion and perception compared with previous perceptual compression methods.
A Provable Decision Rule for Out-of-Distribution Detection
Authors: Xinsong Ma, Xin Zou, Weiwei Liu

Out-of-distribution (OOD) detection task plays the key role in reliable and safety-critical applications. Existing researches mainly devote to designing or training the powerful score function but overlook investigating the decision rule based on the proposed score function. Different from previous work, this paper aims to design a decision rule with rigorous theoretical guarantee and well empirical performance. Specifically, we provide a new insight for the OOD detection task from a hypothesis testing perspective and propose a novel generalized Benjamini Hochberg (g-BH) procedure with empirical p-values to solve the testing problem. Theoretically, the g-BH procedure controls false discovery rate (FDR) at pre-specified level. Furthermore, we derive an upper bound of the expectation of false positive rate (FPR) for the g-BH procedure based on the tailed generalized Gaussian distribution family, indicating that the FPR of g-BH procedure converges to zero in probability. Finally, the extensive experimental results verify the superiority of g-BH procedure over the traditional threshold-based decision rule on several OOD detection benchmarks.
Prospector Heads: Generalized Feature Attribution for Large Models & Data
Authors: Gautam Machiraju, Alexander Derry, Arjun D Desai, Neel Guha, Amir-Hossein Karimi, James Zou, Russ B Altman, Christopher Re, Parag Mallick

Feature attribution, the ability to localize regions of the input data that are relevant for classification, is an important capability for ML models in scientific and biomedical domains. Current methods for feature attribution, which rely on "explaining" the predictions of end-to-end classifiers, suffer from imprecise feature localization and are inadequate for use with small sample sizes and high-dimensional datasets due to computational challenges. We introduce prospector heads, an efficient and interpretable alternative to explanation-based attribution methods that can be applied to any encoder and any data modality. Prospector heads generalize across modalities through experiments on sequences (text), images (pathology), and graphs (protein structures), outperforming baseline attribution methods by up to 26.3 points in mean localization AUPRC. We also demonstrate how prospector heads enable improved interpretation and discovery of class-specific patterns in input data. Through their high performance, flexibility, and generalizability, prospectors provide a framework for improving trust and transparency for ML models in complex domains.
Unsupervised Parameter-free Simplicial Representation Learning with Scattering Transforms
Authors: Hiren Madhu, Sravanthi Gurugubelli, Sundeep Prabhakar Chepuri

Simplicial neural network models are becoming popular for processing and analyzing higher-order graph data, but they suffer from high training complexity and dependence on task-specific labels. To address these challenges, we propose simplicial scattering networks (SSNs), a parameter-free model inspired by scattering transforms designed to extract task-agnostic features from simplicial complex data without labels in a principled manner. Specifically, we propose a simplicial scattering transform based on random walk matrices for various adjacencies underlying a simplicial complex. We then use the simplicial scattering transform to construct a deep filter bank network that captures high-frequency information at multiple scales. The proposed simplicial scattering transform possesses properties such as permutation invariance, robustness to perturbations, and expressivity. We theoretically prove that including higher-order information improves the robustness of SSNs to perturbations. Empirical evaluations demonstrate that SSNs outperform existing simplicial or graph neural models in many tasks like node classification, simplicial closure, graph classification, trajectory prediction, and simplex prediction while being computationally efficient.
Faithfulness Measurable Masked Language Models
Authors: Andreas Madsen, Siva Reddy, Sarath Chandar

A common approach to explaining NLP models is to use importance measures that express which tokens are important for a prediction. Unfortunately, such explanations are often wrong despite being persuasive. Therefore, it is essential to measure their faithfulness. One such metric is if tokens are truly important, then masking them should result in worse model performance. However, token masking introduces out-of-distribution issues, and existing solutions that address this are computationally expensive and employ proxy models. Furthermore, other metrics are very limited in scope. This work proposes an inherently faithfulness measurable model that addresses these challenges. This is achieved using a novel fine-tuning method that incorporates masking, such that masking tokens become in-distribution by design. This differs from existing approaches, which are completely model-agnostic but are inapplicable in practice. We demonstrate the generality of our approach by applying it to 16 different datasets and validate it using statistical in-distribution tests. The faithfulness is then measured with 9 different importance measures. Because masking is in-distribution, importance measures that themselves use masking become consistently more faithful. Additionally, because the model makes faithfulness cheap to measure, we can optimize explanations towards maximal faithfulness; thus, our model becomes indirectly inherently explainable.
On the Hardness of Probabilistic Neurosymbolic Learning
Authors: Jaron Maene, Vincent Derkinderen, Luc De Raedt

The limitations of purely neural learning have sparked an interest in probabilistic neurosymbolic models, which combine neural networks with probabilistic logical reasoning. As these neurosymbolic models are trained with gradient descent, we study the complexity of differentiating probabilistic reasoning. We prove that although approximating these gradients is intractable in general, it becomes tractable during training. Furthermore, we introduce WeightME, an unbiased gradient estimator based on model sampling. Under mild assumptions, WeightME approximates the gradient with probabilistic guarantees using a logarithmic number of calls to a SAT solver. Lastly, we evaluate the necessity of these guarantees on the gradient. Our experiments indicate that the existing biased approximations indeed struggle to optimize even when exact solving is still feasible.
Random Latent Exploration for Deep Reinforcement Learning
Authors: Srinath V. Mahankali, Zhang-Wei Hong, Ayush Sekhari, Alexander Rakhlin, Pulkit Agrawal

The ability to efficiently explore high-dimensional state spaces is essential for the practical success of deep Reinforcement Learning (RL). This paper introduces a new exploration technique called Random Latent Exploration (RLE), that combines the strengths of exploration bonuses and randomized value functions (two popular approaches for effective exploration in deep RL). RLE leverages the idea of perturbing rewards by adding structured random rewards to the original task rewards in certain (random) states of the environment, to encourage the agent to explore the environment during training. RLE is straightforward to implement and performs well in practice. To demonstrate the practical effectiveness of RLE, we evaluate it on the challenging Atari and IsaacGym benchmarks and show that RLE exhibits higher overall scores across all the tasks than other approaches, including action-noise and randomized value function exploration.
Mastering Zero-Shot Interactions in Cooperative and Competitive Simultaneous Games
Authors: Yannik Mahlau, Frederik Schubert, Bodo Rosenhahn

The combination of self-play and planning has achieved great successes in sequential games, for instance in Chess and Go. However, adapting algorithms such as AlphaZero to simultaneous games poses a new challenge. In these games, missing information about concurrent actions of other agents is a limiting factor as they may select different Nash equilibria or do not play optimally at all. Thus, it is vital to model the behavior of the other agents when interacting with them in simultaneous games. To this end, we propose Albatross: AlphaZero for Learning Bounded-rational Agents and Temperature-based Response Optimization using Simulated Self-play. Albatross learns to play the novel equilibrium concept of a Smooth Best Response Logit Equilibrium (SBRLE), which enables cooperation and competition with agents of any playing strength. We perform an extensive evaluation of Albatross on a set of cooperative and competitive simultaneous perfect-information games. In contrast to AlphaZero, Albatross is able to exploit weak agents in the competitive game of Battlesnake. Additionally, it yields an improvement of 37.6% compared to previous state of the art in the cooperative Overcooked benchmark.