OpenRaiser/Intern-Atlas huggingface dataset:
Understanding the Expressivity and Trainability of Fourier Neural Operator: A Mean-Field Perspective
Venue: Conference NeurIPS 2024
Year: 2024

In this paper, we explores the expressivity and trainability of the Fourier Neural Operator (FNO). We establish a mean-field theory for the FNO, analyzing the behavior of the random FNO from an edge of chaos perspective. Our investigation into the expressivity of a random FNO involves examining the ordered-chaos phase transition of the network based on the weight distribution. This phase transition demonstrates characteristics unique to the FNO, induced by mode truncation, while also showcasing similarities to those of densely connected networks. Furthermore, we identify a connection between expressivity and trainability: the ordered and chaotic phases correspond to regions of vanishing and exploding gradients, respectively. This finding provides a practical prerequisite for the stable training of the FNO. Our experimental results corroborate our theoretical findings.
Selective Attention: Enhancing Transformer through Principled Context Control
Venue: Conference NeurIPS 2024
Year: 2024

The attention mechanism within the transformer architecture enables the model to weigh and combine tokens based on their relevance to the query. While self-attention has enjoyed major success, it notably treats all queries $q$ in the same way by applying the mapping $V^\top\text{softmax}(Kq)$, where $V,K$ are the value and key embeddings respectively. In this work, we argue that this uniform treatment hinders the ability to control contextual sparsity and relevance. As a solution, we introduce the $\textit{Selective Self-Attention}$ (SSA) layer that augments the softmax nonlinearity with a principled temperature scaling strategy. By controlling temperature, SSA adapts the contextual sparsity of the attention map to the query embedding and its position in the context window. Through theory and experiments, we demonstrate that this alleviates attention dilution, aids the optimization process, and enhances the model's ability to control softmax spikiness of individual queries. We also incorporate temperature scaling for value embeddings and show that it boosts the model's ability to suppress irrelevant/noisy tokens. Notably, SSA is a lightweight method which introduces less than 0.5% new parameters through a weight-sharing strategy and can be fine-tuned on existing LLMs. Extensive empirical evaluations demonstrate that SSA-equipped models achieve a noticeable and consistent accuracy improvement on language modeling benchmarks.
Differentially Private Stochastic Gradient Descent with Fixed-Size Minibatches: Tighter RDP Guarantees with or without Replacement
Venue: Conference NeurIPS 2024
Year: 2024

Differentially private stochastic gradient descent (DP-SGD) has been instrumental in privately training deep learning models by providing a framework to control and track the privacy loss incurred during training. At the core of this computation lies a subsampling method that uses a privacy amplification lemma to enhance the privacy guarantees provided by the additive noise. Fixed size subsampling is appealing for its constant memory usage, unlike the variable sized minibatches in Poisson subsampling. It is also of interest in addressing class imbalance and federated learning. However, the current computable guarantees for fixed-size subsampling are not tight and do not consider both add/remove and replace-one adjacency relationships. We present a new and holistic R{é}nyi differential privacy (RDP) accountant for DP-SGD with fixed-size subsampling without replacement (FSwoR) and with replacement (FSwR). For FSwoR we consider both add/remove and replace-one adjacency. Our FSwoR results improves on the best current computable bound by a factor of $4$. We also show for the first time that the widely-used Poisson subsampling and FSwoR with replace-one adjacency have the same privacy to leading order in the sampling probability. Accordingly, our work suggests that FSwoR is often preferable to Poisson subsampling due to constant memory usage. Our FSwR accountant includes explicit non-asymptotic upper and lower bounds and, to the authors' knowledge, is the first such analysis of fixed-size RDP with replacement for DP-SGD. We analytically and empirically compare fixed size and Poisson subsampling, and show that DP-SGD gradients in a fixed-size subsampling regime exhibit lower variance in practice in addition to memory usage benefits.
LESS: Label-Efficient and Single-Stage Referring 3D Segmentation
Venue: Conference NeurIPS 2024
Year: 2024

Referring 3D Segmentation is a visual-language task that segments all points of the specified object from a 3D point cloud described by a sentence of query. Previous works perform a two-stage paradigm, first conducting language-agnostic instance segmentation then matching with given text query. However, the semantic concepts from text query and visual cues are separately interacted during the training, and both instance and semantic labels for each object are required, which is time consuming and human-labor intensive. To mitigate these issues, we propose a novel Referring 3D Segmentation pipeline, Label-Efficient and Single-Stage, dubbed LESS, which is only under the supervision of efficient binary mask. Specifically, we design a Point-Word Cross-Modal Alignment module for aligning the fine-grained features of points and textual embedding. Query Mask Predictor module and Query-Sentence Alignment module are introduced for coarse-grained alignment between masks and query. Furthermore, we propose an area regularization loss, which coarsely reduces irrelevant background predictions on a large scale. Besides, a point-to-point contrastive loss is proposed concentrating on distinguishing points with subtly similar features. Through extensive experiments, we achieve state-of-the-art performance on ScanRefer dataset by surpassing the previous methods about 3.7% mIoU using only binary labels. Code is available at https://github.com/mellody11/LESS.
Optimal Algorithms for Augmented Testing of Discrete Distributions
Venue: Conference NeurIPS 2024
Year: 2024

We consider the problem of hypothesis testing for discrete distributions. In the standard model, where we have sample access to an underlying distribution $p$, extensive research has established optimal bounds for uniformity testing, identity testing (goodness of fit), and closeness testing (equivalence or two-sample testing). We explore these problems in a setting where a predicted data distribution, possibly derived from historical data or predictive machine learning models, is available. We demonstrate that such a predictor can indeed reduce the number of samples required for all three property testing tasks. The reduction in sample complexity depends directly on the predictor's quality, measured by its total variation distance from $p$. A key advantage of our algorithms is their adaptability to the precision of the prediction. Specifically, our algorithms can self-adjust their sample complexity based on the accuracy of the available prediction, operating without any prior knowledge of the estimation's accuracy (i.e. they are consistent). Additionally, we never use more samples than the standard approaches require, even if the predictions provide no meaningful information (i.e. they are also robust). We provide lower bounds to indicate that the improvements in sample complexity achieved by our algorithms are information-theoretically optimal. Furthermore, experimental results show that the performance of our algorithms on real data significantly exceeds our worst-case guarantees for sample complexity, demonstrating the practicality of our approach.
Mind the Gap Between Prototypes and Images in Cross-domain Finetuning
Venue: Conference NeurIPS 2024
Year: 2024

In cross-domain few-shot classification (CFC), recent works mainly focus on adapting a simple transformation head on top of a frozen pre-trained backbone with few labeled data to project embeddings into a task-specific metric space where classification can be performed by measuring similarities between image instance and prototype representations. Technically, an assumption implicitly adopted in such a framework is that the prototype and image instance embeddings share the same representation transformation. However, in this paper, we find that there naturally exists a gap, which resembles the modality gap, between the prototype and image instance embeddings extracted from the frozen pre-trained backbone, and simply applying the same transformation during the adaptation phase constrains exploring the optimal representations and shrinks the gap between prototype and image representations. To solve this problem, we propose a simple yet effective method, contrastive prototype-image adaptation (CoPA), to adapt different transformations respectively for prototypes and images similarly to CLIP by treating prototypes as text prompts. Extensive experiments on Meta-Dataset demonstrate that CoPA achieves the state-of-the-art performance more efficiently. Meanwhile, further analyses also indicate that CoPA can learn better representation clusters, enlarge the gap, and achieve minimal validation loss at the enlarged gap.
Addressing Bias in Online Selection with Limited Budget of Comparisons
Venue: Conference NeurIPS 2024
Year: 2024

Consider a hiring process with candidates coming from different universities. It is easy to order candidates with the same background, yet it can be challenging to compare them otherwise. The latter case requires additional costly assessments, leading to a potentially high total cost for the hiring organization. Given an assigned budget, what would be an optimal strategy to select the most qualified candidate? We model the above problem as a multicolor secretary problem, allowing comparisons between candidates from distinct groups at a fixed cost. Our study explores how the allocated budget enhances the success probability of online selection algorithms.
MonoMAE: Enhancing Monocular 3D Detection through Depth-Aware Masked Autoencoders
Venue: Conference NeurIPS 2024
Year: 2024

Monocular 3D object detection aims for precise 3D localization and identification of objects from a single-view image. Despite its recent progress, it often struggles while handling pervasive object occlusions that tend to complicate and degrade the prediction of object dimensions, depths, and orientations. We design MonoMAE, a monocular 3D detector inspired by Masked Autoencoders that addresses the object occlusion issue by masking and reconstructing objects in the feature space. MonoMAE consists of two novel designs. The first is depth-aware masking that selectively masks certain parts of non-occluded object queries in the feature space for simulating occluded object queries for network training. It masks non-occluded object queries by balancing the masked and preserved query portions adaptively according to the depth information. The second is lightweight query completion that works with the depth-aware masking to learn to reconstruct and complete the masked object queries. With the proposed object occlusion and completion, MonoMAE learns enriched 3D representations that achieve superior monocular 3D detection performance qualitatively and quantitatively for both occluded and non-occluded objects. Additionally, MonoMAE learns generalizable representations that can work well in new domains.
Long-Range Feedback Spiking Network Captures Dynamic and Static Representations of the Visual Cortex under Movie Stimuli
Venue: Conference NeurIPS 2024
Year: 2024

Deep neural networks (DNNs) are widely used models for investigating biological visual representations. However, existing DNNs are mostly designed to analyze neural responses to static images, relying on feedforward structures and lacking physiological neuronal mechanisms. There is limited insight into how the visual cortex represents natural movie stimuli that contain context-rich information. To address these problems, this work proposes the long-range feedback spiking network (LoRaFB-SNet), which mimics top-down connections between cortical regions and incorporates spike information processing mechanisms inherent to biological neurons. Taking into account the temporal dependence of representations under movie stimuli, we present Time-Series Representational Similarity Analysis (TSRSA) to measure the similarity between model representations and visual cortical representations of mice. LoRaFB-SNet exhibits the highest level of representational similarity, outperforming other well-known and leading alternatives across various experimental paradigms, especially when representing long movie stimuli. We further conduct experiments to quantify how temporal structures (dynamic information) and static textures (static information) of the movie stimuli influence representational similarity, suggesting that our model benefits from long-range feedback to encode context-dependent representations just like the brain. Altogether, LoRaFB-SNet is highly competent in capturing both dynamic and static representations of the mouse visual cortex and contributes to the understanding of movie processing mechanisms of the visual system. Our codes are available at https://github.com/Grasshlw/SNN-Neural-Similarity-Movie.
Typicalness-Aware Learning for Failure Detection
Venue: Conference NeurIPS 2024
Year: 2024

Deep neural networks (DNNs) often suffer from the overconfidence issue, where incorrect predictions are made with high confidence scores, hindering the applications in critical systems. In this paper, we propose a novel approach called Typicalness-Aware Learning (TAL) to address this issue and improve failure detection performance. We observe that, with the cross-entropy loss, model predictions are optimized to align with the corresponding labels via increasing logit magnitude or refining logit direction. However, regarding atypical samples, the image content and their labels may exhibit disparities. This discrepancy can lead to overfitting on atypical samples, ultimately resulting in the overconfidence issue that we aim to address. To tackle the problem, we have devised a metric that quantifies the typicalness of each sample, enabling the dynamic adjustment of the logit magnitude during the training process. By allowing atypical samples to be adequately fitted while preserving reliable logit direction, the problem of overconfidence can be mitigated. TAL has been extensively evaluated on benchmark datasets, and the results demonstrate its superiority over existing failure detection methods. Specifically, TAL achieves a more than 5% improvement on CIFAR100 in terms of the Area Under the Risk-Coverage Curve (AURC) compared to the state-of-the-art. Code is available at https://github.com/liuyijungoon/TAL.
CVQA: Culturally-diverse Multilingual Visual Question Answering Benchmark
Venue: Conference NeurIPS 2024
Year: 2024

Visual Question Answering (VQA) is an important task in multimodal AI, and it is often used to test the ability of vision-language models to understand and reason on knowledge present in both visual and textual data. However, most of the current VQA models use datasets that are primarily focused on English and a few major world languages, with images that are typically Western-centric. While recent efforts have tried to increase the number of languages covered on VQA datasets, they still lack diversity in low-resource languages. More importantly, although these datasets often extend their linguistic range via translation or some other approaches, they usually keep images the same, resulting in narrow cultural representation. To address these limitations, we construct CVQA, a new Culturally-diverse multilingual Visual Question Answering benchmark, designed to cover a rich set of languages and cultures, where we engage native speakers and cultural experts in the data collection process. As a result, CVQA includes culturally-driven images and questions from across 30 countries on four continents, covering 31 languages with 13 scripts, providing a total of 10k questions. We then benchmark several Multimodal Large Language Models (MLLMs) on CVQA, and show that the dataset is challenging for the current state-of-the-art models. This benchmark can serve as a probing evaluation suite for assessing the cultural capability and bias of multimodal models and hopefully encourage more research efforts toward increasing cultural awareness and linguistic diversity in this field.
PutnamBench: Evaluating Neural Theorem-Provers on the Putnam Mathematical Competition
Venue: Conference NeurIPS 2024
Year: 2024

We present PutnamBench, a new multi-language benchmark for evaluating the ability of neural theorem-provers to solve competition mathematics problems. PutnamBench consists of 1692 hand-constructed formalizations of 640 theorems sourced from the William Lowell Putnam Mathematical Competition, the premier undergraduate-level mathematics competition in North America. All the problems have formalizations in Lean 4 and Isabelle; a substantial subset also has Coq formalizations. PutnamBench requires significant problem-solving ability and proficiency in a broad range of topics taught in undergraduate mathematics courses. We use PutnamBench to evaluate several established neural and symbolic theorem-provers. These approaches can only solve a handful of the PutnamBench problems, establishing the benchmark as a difficult open challenge for research on neural theorem-proving. PutnamBench is available at https://github.com/trishullab/PutnamBench.
Episodic Future Thinking Mechanism for Multi-agent Reinforcement Learning
Venue: Conference NeurIPS 2024
Year: 2024

Understanding cognitive processes in multi-agent interactions is a primary goal in cognitive science. It can guide the direction of artificial intelligence (AI) research toward social decision-making in multi-agent systems, which includes uncertainty from character heterogeneity. In this paper, we introduce an episodic future thinking (EFT) mechanism for a reinforcement learning (RL) agent, inspired by cognitive processes observed in animals. To enable future thinking functionality, we first develop a multi-character policy that captures diverse characters with an ensemble of heterogeneous policies. Here, the character of an agent is defined as a different weight combination on reward components, representing distinct behavioral preferences. The future thinking agent collects observation-action trajectories of the target agents and uses the pre-trained multi-character policy to infer their characters. Once the character is inferred, the agent predicts the upcoming actions of target agents and simulates the potential future scenario. This capability allows the agent to adaptively select the optimal action, considering the predicted future scenario in multi-agent interactions. To evaluate the proposed mechanism, we consider the multi-agent autonomous driving scenario with diverse driving traits and multiple particle environments. Simulation results demonstrate that the EFT mechanism with accurate character inference leads to a higher reward than existing multi-agent solutions. We also confirm that the effect of reward improvement remains valid across societies with different levels of character diversity.
Slot State Space Models
Venue: Conference NeurIPS 2024
Year: 2024

Recent State Space Models (SSMs) such as S4, S5, and Mamba have shown remarkable computational benefits in long-range temporal dependency modeling. However, in many sequence modeling problems, the underlying process is inherently modular and it is of interest to have inductive biases that mimic this modular structure. In this paper, we introduce SlotSSMs, a novel framework for incorporating independent mechanisms into SSMs to preserve or encourage separation of information. Unlike conventional SSMs that maintain a monolithic state vector, SlotSSMs maintains the state as a collection of multiple vectors called slots. Crucially, the state transitions are performed independently per slot with sparse interactions across slots implemented via the bottleneck of self-attention. In experiments, we evaluate our model in object-centric learning, 3D visual reasoning, and long-context video understanding tasks, which involve modeling multiple objects and their long-range temporal dependencies. We find that our proposed design offers substantial performance gains over existing sequence modeling methods. Project page is available at https://slotssms.github.io/
Incorporating Test-Time Optimization into Training with Dual Networks for Human Mesh Recovery
Venue: Conference NeurIPS 2024
Year: 2024

Human Mesh Recovery (HMR) is the task of estimating a parameterized 3D human mesh from an image. There is a kind of methods first training a regression model for this problem, then further optimizing the pretrained regression model for any specific sample individually at test time. However, the pretrained model may not provide an ideal optimization starting point for the test-time optimization. Inspired by meta-learning, we incorporate the test-time optimization into training, performing a step of test-time optimization for each sample in the training batch before really conducting the training optimization over all the training samples. In this way, we obtain a meta-model, the meta-parameter of which is friendly to the test-time optimization. At test time, after several test-time optimization steps starting from the meta-parameter, we obtain much higher HMR accuracy than the test-time optimization starting from the simply pretrained regression model. Furthermore, we find test-time HMR objectives are different from training-time objectives, which reduces the effectiveness of the learning of the meta-model. To solve this problem, we propose a dual-network architecture that unifies the training-time and test-time objectives. Our method, armed with meta-learning and the dual networks, outperforms state-of-the-art regression-based and optimization-based HMR approaches, as validated by the extensive experiments. The codes are available at https://github.com/fmx789/Meta-HMR.
AsEP: Benchmarking Deep Learning Methods for Antibody-specific Epitope Prediction
Venue: Conference NeurIPS 2024
Year: 2024

Epitope identification is vital for antibody design yet challenging due to the inherent variability in antibodies. While many deep learning methods have been developed for general protein binding site prediction tasks, whether they work for epitope prediction remains an understudied research question. The challenge is also heightened by the lack of a consistent evaluation pipeline with sufficient dataset size and epitope diversity. We introduce a filtered antibody-antigen complex structure dataset, AsEP (Antibody-specific Epitope Prediction). AsEP is the largest of its kind and provides clustered epitope groups, allowing the community to develop and test novel epitope prediction methods and evaluate their generalisability. AsEP comes with an easy-to-use interface in Python and pre-built graph representations of each antibody-antigen complex while also supporting customizable embedding methods. Using this new dataset, we benchmark several representative general protein-binding site prediction methods and find that their performances fall short of expectations for epitope prediction. To address this, we propose a novel method, WALLE, which leverages both unstructured modeling from protein language models and structural modeling from graph neural networks. WALLE demonstrate up to 3-10X performance improvement over the baseline methods. Our empirical findings suggest that epitope prediction benefits from combining sequential features provided by language models with geometrical information from graph representations. This provides a guideline for future epitope prediction method design. In addition, we reformulate the task as bipartite link prediction, allowing convenient model performance attribution and interpretability. We open source our data and code at https://github.com/biochunan/AsEP-dataset.