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Mar 14

Gradual Optimization Learning for Conformational Energy Minimization

Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical simulator (oracle) as anti-gradients. However, this is a computationally expensive approach that requires many interactions with a physical simulator. One way to accelerate this procedure is to replace the physical simulator with a neural network. Despite recent progress in neural networks for molecular conformation energy prediction, such models are prone to distribution shift, leading to inaccurate energy minimization. We find that the quality of energy minimization with neural networks can be improved by providing optimization trajectories as additional training data. Still, it takes around 5 times 10^5 additional conformations to match the physical simulator's optimization quality. In this work, we present the Gradual Optimization Learning Framework (GOLF) for energy minimization with neural networks that significantly reduces the required additional data. The framework consists of an efficient data-collecting scheme and an external optimizer. The external optimizer utilizes gradients from the energy prediction model to generate optimization trajectories, and the data-collecting scheme selects additional training data to be processed by the physical simulator. Our results demonstrate that the neural network trained with GOLF performs on par with the oracle on a benchmark of diverse drug-like molecules using 50x less additional data.

Robust Mean Teacher for Continual and Gradual Test-Time Adaptation

Since experiencing domain shifts during test-time is inevitable in practice, test-time adaption (TTA) continues to adapt the model after deployment. Recently, the area of continual and gradual test-time adaptation (TTA) emerged. In contrast to standard TTA, continual TTA considers not only a single domain shift, but a sequence of shifts. Gradual TTA further exploits the property that some shifts evolve gradually over time. Since in both settings long test sequences are present, error accumulation needs to be addressed for methods relying on self-training. In this work, we propose and show that in the setting of TTA, the symmetric cross-entropy is better suited as a consistency loss for mean teachers compared to the commonly used cross-entropy. This is justified by our analysis with respect to the (symmetric) cross-entropy's gradient properties. To pull the test feature space closer to the source domain, where the pre-trained model is well posed, contrastive learning is leveraged. Since applications differ in their requirements, we address several settings, including having source data available and the more challenging source-free setting. We demonstrate the effectiveness of our proposed method 'robust mean teacher' (RMT) on the continual and gradual corruption benchmarks CIFAR10C, CIFAR100C, and Imagenet-C. We further consider ImageNet-R and propose a new continual DomainNet-126 benchmark. State-of-the-art results are achieved on all benchmarks.

GRATH: Gradual Self-Truthifying for Large Language Models

Truthfulness is paramount for large language models (LLMs) as they are increasingly deployed in real-world applications. However, existing LLMs still struggle with generating truthful answers and content, as evidenced by their modest performance on benchmarks like TruthfulQA. To address this issue, we propose GRAdual self-truTHifying (GRATH), a novel post-processing method to enhance truthfulness of LLMs. GRATH utilizes out-of-domain question prompts to generate corresponding answers and adaptively optimizes the model via direct preference optimization (DPO). Note that during this process, GRATH learns truthfulness in a self-supervised manner without requiring annotated answers. In particular, GRATH first generates pairwise truthfulness training data by prompting the LLM itself, with each pair containing a question and its correct and incorrect answers. The model is then fine-tuned using DPO to learn from the difference between answer pairs. Subsequently, GRATH iteratively refines the truthfulness data and optimizes the model, leading to a gradual improvement in model truthfulness. Empirically, we evaluate GRATH using different 7B-LLMs and compare with LLMs with similar or even larger sizes on benchmark datasets. Our results show that GRATH effectively improves LLMs' truthfulness without compromising other core capabilities. Notably, GRATH achieves state-of-the-art performance on TruthfulQA, with MC1 accuracy as 54.71% and MC2 accuracy as 69.10%, which even surpass those on larger-scale models, such as Llama2-Chat-70B, by 23.62% and 24.18%, respectively.

GUESS:GradUally Enriching SyntheSis for Text-Driven Human Motion Generation

In this paper, we propose a novel cascaded diffusion-based generative framework for text-driven human motion synthesis, which exploits a strategy named GradUally Enriching SyntheSis (GUESS as its abbreviation). The strategy sets up generation objectives by grouping body joints of detailed skeletons in close semantic proximity together and then replacing each of such joint group with a single body-part node. Such an operation recursively abstracts a human pose to coarser and coarser skeletons at multiple granularity levels. With gradually increasing the abstraction level, human motion becomes more and more concise and stable, significantly benefiting the cross-modal motion synthesis task. The whole text-driven human motion synthesis problem is then divided into multiple abstraction levels and solved with a multi-stage generation framework with a cascaded latent diffusion model: an initial generator first generates the coarsest human motion guess from a given text description; then, a series of successive generators gradually enrich the motion details based on the textual description and the previous synthesized results. Notably, we further integrate GUESS with the proposed dynamic multi-condition fusion mechanism to dynamically balance the cooperative effects of the given textual condition and synthesized coarse motion prompt in different generation stages. Extensive experiments on large-scale datasets verify that GUESS outperforms existing state-of-the-art methods by large margins in terms of accuracy, realisticness, and diversity. Code is available at https://github.com/Xuehao-Gao/GUESS.

Let the Quantum Creep In: Designing Quantum Neural Network Models by Gradually Swapping Out Classical Components

Artificial Intelligence (AI), with its multiplier effect and wide applications in multiple areas, could potentially be an important application of quantum computing. Since modern AI systems are often built on neural networks, the design of quantum neural networks becomes a key challenge in integrating quantum computing into AI. To provide a more fine-grained characterisation of the impact of quantum components on the performance of neural networks, we propose a framework where classical neural network layers are gradually replaced by quantum layers that have the same type of input and output while keeping the flow of information between layers unchanged, different from most current research in quantum neural network, which favours an end-to-end quantum model. We start with a simple three-layer classical neural network without any normalisation layers or activation functions, and gradually change the classical layers to the corresponding quantum versions. We conduct numerical experiments on image classification datasets such as the MNIST, FashionMNIST and CIFAR-10 datasets to demonstrate the change of performance brought by the systematic introduction of quantum components. Through this framework, our research sheds new light on the design of future quantum neural network models where it could be more favourable to search for methods and frameworks that harness the advantages from both the classical and quantum worlds.

VNHSGE: VietNamese High School Graduation Examination Dataset for Large Language Models

The VNHSGE (VietNamese High School Graduation Examination) dataset, developed exclusively for evaluating large language models (LLMs), is introduced in this article. The dataset, which covers nine subjects, was generated from the Vietnamese National High School Graduation Examination and comparable tests. 300 literary essays have been included, and there are over 19,000 multiple-choice questions on a range of topics. The dataset assesses LLMs in multitasking situations such as question answering, text generation, reading comprehension, visual question answering, and more by including both textual data and accompanying images. Using ChatGPT and BingChat, we evaluated LLMs on the VNHSGE dataset and contrasted their performance with that of Vietnamese students to see how well they performed. The results show that ChatGPT and BingChat both perform at a human level in a number of areas, including literature, English, history, geography, and civics education. They still have space to grow, though, especially in the areas of mathematics, physics, chemistry, and biology. The VNHSGE dataset seeks to provide an adequate benchmark for assessing the abilities of LLMs with its wide-ranging coverage and variety of activities. We intend to promote future developments in the creation of LLMs by making this dataset available to the scientific community, especially in resolving LLMs' limits in disciplines involving mathematics and the natural sciences.

SuperGPQA: Scaling LLM Evaluation across 285 Graduate Disciplines

Large language models (LLMs) have demonstrated remarkable proficiency in mainstream academic disciplines such as mathematics, physics, and computer science. However, human knowledge encompasses over 200 specialized disciplines, far exceeding the scope of existing benchmarks. The capabilities of LLMs in many of these specialized fields-particularly in light industry, agriculture, and service-oriented disciplines-remain inadequately evaluated. To address this gap, we present SuperGPQA, a comprehensive benchmark that evaluates graduate-level knowledge and reasoning capabilities across 285 disciplines. Our benchmark employs a novel Human-LLM collaborative filtering mechanism to eliminate trivial or ambiguous questions through iterative refinement based on both LLM responses and expert feedback. Our experimental results reveal significant room for improvement in the performance of current state-of-the-art LLMs across diverse knowledge domains (e.g., the reasoning-focused model DeepSeek-R1 achieved the highest accuracy of 61.82% on SuperGPQA), highlighting the considerable gap between current model capabilities and artificial general intelligence. Additionally, we present comprehensive insights from our management of a large-scale annotation process, involving over 80 expert annotators and an interactive Human-LLM collaborative system, offering valuable methodological guidance for future research initiatives of comparable scope.

Learning Type Inference for Enhanced Dataflow Analysis

Statically analyzing dynamically-typed code is a challenging endeavor, as even seemingly trivial tasks such as determining the targets of procedure calls are non-trivial without knowing the types of objects at compile time. Addressing this challenge, gradual typing is increasingly added to dynamically-typed languages, a prominent example being TypeScript that introduces static typing to JavaScript. Gradual typing improves the developer's ability to verify program behavior, contributing to robust, secure and debuggable programs. In practice, however, users only sparsely annotate types directly. At the same time, conventional type inference faces performance-related challenges as program size grows. Statistical techniques based on machine learning offer faster inference, but although recent approaches demonstrate overall improved accuracy, they still perform significantly worse on user-defined types than on the most common built-in types. Limiting their real-world usefulness even more, they rarely integrate with user-facing applications. We propose CodeTIDAL5, a Transformer-based model trained to reliably predict type annotations. For effective result retrieval and re-integration, we extract usage slices from a program's code property graph. Comparing our approach against recent neural type inference systems, our model outperforms the current state-of-the-art by 7.85% on the ManyTypes4TypeScript benchmark, achieving 71.27% accuracy overall. Furthermore, we present JoernTI, an integration of our approach into Joern, an open source static analysis tool, and demonstrate that the analysis benefits from the additional type information. As our model allows for fast inference times even on commodity CPUs, making our system available through Joern leads to high accessibility and facilitates security research.

Inception Transformer

Recent studies show that Transformer has strong capability of building long-range dependencies, yet is incompetent in capturing high frequencies that predominantly convey local information. To tackle this issue, we present a novel and general-purpose Inception Transformer, or iFormer for short, that effectively learns comprehensive features with both high- and low-frequency information in visual data. Specifically, we design an Inception mixer to explicitly graft the advantages of convolution and max-pooling for capturing the high-frequency information to Transformers. Different from recent hybrid frameworks, the Inception mixer brings greater efficiency through a channel splitting mechanism to adopt parallel convolution/max-pooling path and self-attention path as high- and low-frequency mixers, while having the flexibility to model discriminative information scattered within a wide frequency range. Considering that bottom layers play more roles in capturing high-frequency details while top layers more in modeling low-frequency global information, we further introduce a frequency ramp structure, i.e. gradually decreasing the dimensions fed to the high-frequency mixer and increasing those to the low-frequency mixer, which can effectively trade-off high- and low-frequency components across different layers. We benchmark the iFormer on a series of vision tasks, and showcase that it achieves impressive performance on image classification, COCO detection and ADE20K segmentation. For example, our iFormer-S hits the top-1 accuracy of 83.4% on ImageNet-1K, much higher than DeiT-S by 3.6%, and even slightly better than much bigger model Swin-B (83.3%) with only 1/4 parameters and 1/3 FLOPs. Code and models will be released at https://github.com/sail-sg/iFormer.

SimVLG: Simple and Efficient Pretraining of Visual Language Generative Models

In this paper, we propose ``SimVLG'', a streamlined framework for the pre-training of computationally intensive vision-language generative models, leveraging frozen pre-trained large language models (LLMs). The prevailing paradigm in vision-language pre-training (VLP) typically involves a two-stage optimization process: an initial resource-intensive phase dedicated to general-purpose vision-language representation learning, aimed at extracting and consolidating pertinent visual features, followed by a subsequent phase focusing on end-to-end alignment between visual and linguistic modalities. Our one-stage, single-loss framework circumvents the aforementioned computationally demanding first stage of training by gradually merging similar visual tokens during training. This gradual merging process effectively compacts the visual information while preserving the richness of semantic content, leading to fast convergence without sacrificing performance. Our experiments show that our approach can speed up the training of vision-language models by a factor times 5 without noticeable impact on the overall performance. Additionally, we show that our models can achieve comparable performance to current vision-language models with only 1/10 of the data. Finally, we demonstrate how our image-text models can be easily adapted to video-language generative tasks through a novel soft attentive temporal token merging modules.

TempMe: Video Temporal Token Merging for Efficient Text-Video Retrieval

Most text-video retrieval methods utilize the text-image pre-trained models like CLIP as a backbone. These methods process each sampled frame independently by the image encoder, resulting in high computational overhead and limiting practical deployment. Addressing this, we focus on efficient text-video retrieval by tackling two key challenges: 1. From the perspective of trainable parameters, current parameter-efficient fine-tuning methods incur high inference costs; 2. From the perspective of model complexity, current token compression methods are mainly designed for images to reduce spatial redundancy but overlook temporal redundancy in consecutive frames of a video. To tackle these challenges, we propose Temporal Token Merging (TempMe), a parameter-efficient and training-inference efficient text-video retrieval architecture that minimizes trainable parameters and model complexity. Specifically, we introduce a progressive multi-granularity framework. By gradually combining neighboring clips, we reduce spatio-temporal redundancy and enhance temporal modeling across different frames, leading to improved efficiency and performance. Extensive experiments validate the superiority of our TempMe. Compared to previous parameter-efficient text-video retrieval methods, TempMe achieves superior performance with just 0.50M trainable parameters. It significantly reduces output tokens by 95% and GFLOPs by 51%, while achieving a 1.8X speedup and a 4.4% R-Sum improvement. With full fine-tuning, TempMe achieves a significant 7.9% R-Sum improvement, trains 1.57X faster, and utilizes 75.2% GPU memory usage. The code is available at https://github.com/LunarShen/TempMe.

LaMDA: Large Model Fine-Tuning via Spectrally Decomposed Low-Dimensional Adaptation

Low-rank adaptation (LoRA) has become the default approach to fine-tune large language models (LLMs) due to its significant reduction in trainable parameters. However, trainable parameter demand for LoRA increases with increasing model embedding dimensions, leading to high compute costs. Additionally, its backward updates require storing high-dimensional intermediate activations and optimizer states, demanding high peak GPU memory. In this paper, we introduce large model fine-tuning via spectrally decomposed low-dimensional adaptation (LaMDA), a novel approach to fine-tuning large language models, which leverages low-dimensional adaptation to achieve significant reductions in trainable parameters and peak GPU memory footprint. LaMDA freezes a first projection matrix (PMA) in the adaptation path while introducing a low-dimensional trainable square matrix, resulting in substantial reductions in trainable parameters and peak GPU memory usage. LaMDA gradually freezes a second projection matrix (PMB) during the early fine-tuning stages, reducing the compute cost associated with weight updates to enhance parameter efficiency further. We also present an enhancement, LaMDA++, incorporating a ``lite-weight" adaptive rank allocation for the LoRA path via normalized spectrum analysis of pre-trained model weights. We evaluate LaMDA/LaMDA++ across various tasks, including natural language understanding with the GLUE benchmark, text summarization, natural language generation, and complex reasoning on different LLMs. Results show that LaMDA matches or surpasses the performance of existing alternatives while requiring up to 17.7x fewer parameter updates and up to 1.32x lower peak GPU memory usage during fine-tuning. Code will be publicly available.

Learning Trajectory-Word Alignments for Video-Language Tasks

In a video, an object usually appears as the trajectory, i.e., it spans over a few spatial but longer temporal patches, that contains abundant spatiotemporal contexts. However, modern Video-Language BERTs (VDL-BERTs) neglect this trajectory characteristic that they usually follow image-language BERTs (IL-BERTs) to deploy the patch-to-word (P2W) attention that may over-exploit trivial spatial contexts and neglect significant temporal contexts. To amend this, we propose a novel TW-BERT to learn Trajectory-Word alignment by a newly designed trajectory-to-word (T2W) attention for solving video-language tasks. Moreover, previous VDL-BERTs usually uniformly sample a few frames into the model while different trajectories have diverse graininess, i.e., some trajectories span longer frames and some span shorter, and using a few frames will lose certain useful temporal contexts. However, simply sampling more frames will also make pre-training infeasible due to the largely increased training burdens. To alleviate the problem, during the fine-tuning stage, we insert a novel Hierarchical Frame-Selector (HFS) module into the video encoder. HFS gradually selects the suitable frames conditioned on the text context for the later cross-modal encoder to learn better trajectory-word alignments. By the proposed T2W attention and HFS, our TW-BERT achieves SOTA performances on text-to-video retrieval tasks, and comparable performances on video question-answering tasks with some VDL-BERTs trained on much more data. The code will be available in the supplementary material.

Composed Image Retrieval with Text Feedback via Multi-grained Uncertainty Regularization

We investigate composed image retrieval with text feedback. Users gradually look for the target of interest by moving from coarse to fine-grained feedback. However, existing methods merely focus on the latter, i.e., fine-grained search, by harnessing positive and negative pairs during training. This pair-based paradigm only considers the one-to-one distance between a pair of specific points, which is not aligned with the one-to-many coarse-grained retrieval process and compromises the recall rate. In an attempt to fill this gap, we introduce a unified learning approach to simultaneously modeling the coarse- and fine-grained retrieval by considering the multi-grained uncertainty. The key idea underpinning the proposed method is to integrate fine- and coarse-grained retrieval as matching data points with small and large fluctuations, respectively. Specifically, our method contains two modules: uncertainty modeling and uncertainty regularization. (1) The uncertainty modeling simulates the multi-grained queries by introducing identically distributed fluctuations in the feature space. (2) Based on the uncertainty modeling, we further introduce uncertainty regularization to adapt the matching objective according to the fluctuation range. Compared with existing methods, the proposed strategy explicitly prevents the model from pushing away potential candidates in the early stage, and thus improves the recall rate. On the three public datasets, i.e., FashionIQ, Fashion200k, and Shoes, the proposed method has achieved +4.03%, +3.38%, and +2.40% Recall@50 accuracy over a strong baseline, respectively.

A ConvNet for the 2020s

The "Roaring 20s" of visual recognition began with the introduction of Vision Transformers (ViTs), which quickly superseded ConvNets as the state-of-the-art image classification model. A vanilla ViT, on the other hand, faces difficulties when applied to general computer vision tasks such as object detection and semantic segmentation. It is the hierarchical Transformers (e.g., Swin Transformers) that reintroduced several ConvNet priors, making Transformers practically viable as a generic vision backbone and demonstrating remarkable performance on a wide variety of vision tasks. However, the effectiveness of such hybrid approaches is still largely credited to the intrinsic superiority of Transformers, rather than the inherent inductive biases of convolutions. In this work, we reexamine the design spaces and test the limits of what a pure ConvNet can achieve. We gradually "modernize" a standard ResNet toward the design of a vision Transformer, and discover several key components that contribute to the performance difference along the way. The outcome of this exploration is a family of pure ConvNet models dubbed ConvNeXt. Constructed entirely from standard ConvNet modules, ConvNeXts compete favorably with Transformers in terms of accuracy and scalability, achieving 87.8% ImageNet top-1 accuracy and outperforming Swin Transformers on COCO detection and ADE20K segmentation, while maintaining the simplicity and efficiency of standard ConvNets.