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MassFormer: Tandem Mass Spectrum Prediction for Small Molecules using Graph Transformers

Tandem mass spectra capture fragmentation patterns that provide key structural information about a molecule. Although mass spectrometry is applied in many areas, the vast majority of small molecules lack experimental reference spectra. For over seventy years, spectrum prediction has remained a key challenge in the field. Existing deep learning methods do not leverage global structure in the molecule, potentially resulting in difficulties when generalizing to new data. In this work we propose a new model, MassFormer, for accurately predicting tandem mass spectra. MassFormer uses a graph transformer architecture to model long-distance relationships between atoms in the molecule. The transformer module is initialized with parameters obtained through a chemical pre-training task, then fine-tuned on spectral data. MassFormer outperforms competing approaches for spectrum prediction on multiple datasets, and is able to recover prior knowledge about the effect of collision energy on the spectrum. By employing gradient-based attribution methods, we demonstrate that the model can identify relationships between fragment peaks. To further highlight MassFormer's utility, we show that it can match or exceed existing prediction-based methods on two spectrum identification tasks. We provide open-source implementations of our model and baseline approaches, with the goal of encouraging future research in this area.

cs.LG↗

Patches Are All You Need?

Although convolutional networks have been the dominant architecture for vision tasks for many years, recent experiments have shown that Transformer-based models, most notably the Vision Transformer (ViT), may exceed their performance in some settings. However, due to the quadratic runtime of the self-attention layers in Transformers, ViTs require the use of patch embeddings, which group together small regions of the image into single input features, in order to be applied to larger image sizes. This raises a question: Is the performance of ViTs due to the inherently-more-powerful Transformer architecture, or is it at least partly due to using patches as the input representation? In this paper, we present some evidence for the latter: specifically, we propose the ConvMixer, an extremely simple model that is similar in spirit to the ViT and the even-more-basic MLP-Mixer in that it operates directly on patches as input, separates the mixing of spatial and channel dimensions, and maintains equal size and resolution throughout the network. In contrast, however, the ConvMixer uses only standard convolutions to achieve the mixing steps. Despite its simplicity, we show that the ConvMixer outperforms the ViT, MLP-Mixer, and some of their variants for similar parameter counts and data set sizes, in addition to outperforming classical vision models such as the ResNet. Our code is available at https://github.com/locuslab/convmixer.

cs.CV↗

DeciWatch: A Simple Baseline for 10x Efficient 2D and 3D Pose Estimation

This paper proposes a simple baseline framework for video-based 2D/3D human pose estimation that can achieve 10 times efficiency improvement over existing works without any performance degradation, named DeciWatch. Unlike current solutions that estimate each frame in a video, DeciWatch introduces a simple yet effective sample-denoise-recover framework that only watches sparsely sampled frames, taking advantage of the continuity of human motions and the lightweight pose representation. Specifically, DeciWatch uniformly samples less than 10% video frames for detailed estimation, denoises the estimated 2D/3D poses with an efficient Transformer architecture, and then accurately recovers the rest of the frames using another Transformer-based network. Comprehensive experimental results on three video-based human pose estimation and body mesh recovery tasks with four datasets validate the efficiency and effectiveness of DeciWatch. Code is available at https://github.com/cure-lab/DeciWatch.

cs.CV↗

Bilaterally Slimmable Transformer for Elastic and Efficient Visual Question Answering

Recent advances in Transformer architectures [1] have brought remarkable improvements to visual question answering (VQA). Nevertheless, Transformer-based VQA models are usually deep and wide to guarantee good performance, so they can only run on powerful GPU servers and cannot run on capacity-restricted platforms such as mobile phones. Therefore, it is desirable to learn an elastic VQA model that supports adaptive pruning at runtime to meet the efficiency constraints of different platforms. To this end, we present the bilaterally slimmable Transformer (BST), a general framework that can be seamlessly integrated into arbitrary Transformer-based VQA models to train a single model once and obtain various slimmed submodels of different widths and depths. To verify the effectiveness and generality of this method, we integrate the proposed BST framework with three typical Transformer-based VQA approaches, namely MCAN [2], UNITER [3], and CLIP-ViL [4], and conduct extensive experiments on two commonly-used benchmark datasets. In particular, one slimmed MCAN-BST submodel achieves comparable accuracy on VQA-v2, while being 0.38x smaller in model size and having 0.27x fewer FLOPs than the reference MCAN model. The smallest MCAN-BST submodel only has 9M parameters and 0.16G FLOPs during inference, making it possible to deploy it on a mobile device with less than 60 ms latency.

cs.CV↗

MeshMAE: Masked Autoencoders for 3D Mesh Data Analysis

Recently, self-supervised pre-training has advanced Vision Transformers on various tasks w.r.t. different data modalities, e.g., image and 3D point cloud data. In this paper, we explore this learning paradigm for 3D mesh data analysis based on Transformers. Since applying Transformer architectures to new modalities is usually non-trivial, we first adapt Vision Transformer to 3D mesh data processing, i.e., Mesh Transformer. In specific, we divide a mesh into several non-overlapping local patches with each containing the same number of faces and use the 3D position of each patch's center point to form positional embeddings. Inspired by MAE, we explore how pre-training on 3D mesh data with the Transformer-based structure benefits downstream 3D mesh analysis tasks. We first randomly mask some patches of the mesh and feed the corrupted mesh into Mesh Transformers. Then, through reconstructing the information of masked patches, the network is capable of learning discriminative representations for mesh data. Therefore, we name our method MeshMAE, which can yield state-of-the-art or comparable performance on mesh analysis tasks, i.e., classification and segmentation. In addition, we also conduct comprehensive ablation studies to show the effectiveness of key designs in our method.

cs.CV↗

Automatic Piano Transcription with Hierarchical Frequency-Time Transformer

Taking long-term spectral and temporal dependencies into account is essential for automatic piano transcription. This is especially helpful when determining the precise onset and offset for each note in the polyphonic piano content. In this case, we may rely on the capability of self-attention mechanism in Transformers to capture these long-term dependencies in the frequency and time axes. In this work, we propose hFT-Transformer, which is an automatic music transcription method that uses a two-level hierarchical frequency-time Transformer architecture. The first hierarchy includes a convolutional block in the time axis, a Transformer encoder in the frequency axis, and a Transformer decoder that converts the dimension in the frequency axis. The output is then fed into the second hierarchy which consists of another Transformer encoder in the time axis. We evaluated our method with the widely used MAPS and MAESTRO v3.0.0 datasets, and it demonstrated state-of-the-art performance on all the F1-scores of the metrics among Frame, Note, Note with Offset, and Note with Offset and Velocity estimations.

cs.SD↗

Transformers as Support Vector Machines

Since its inception in "Attention Is All You Need", transformer architecture has led to revolutionary advancements in NLP. The attention layer within the transformer admits a sequence of input tokens $X$ and makes them interact through pairwise similarities computed as softmax$(XQK^\top X^\top)$, where $(K,Q)$ are the trainable key-query parameters. In this work, we establish a formal equivalence between the optimization geometry of self-attention and a hard-margin SVM problem that separates optimal input tokens from non-optimal tokens using linear constraints on the outer-products of token pairs. This formalism allows us to characterize the implicit bias of 1-layer transformers optimized with gradient descent: (1) Optimizing the attention layer with vanishing regularization, parameterized by $(K,Q)$, converges in direction to an SVM solution minimizing the nuclear norm of the combined parameter $W=KQ^\top$. Instead, directly parameterizing by $W$ minimizes a Frobenius norm objective. We characterize this convergence, highlighting that it can occur toward locally-optimal directions rather than global ones. (2) Complementing this, we prove the local/global directional convergence of gradient descent under suitable geometric conditions. Importantly, we show that over-parameterization catalyzes global convergence by ensuring the feasibility of the SVM problem and by guaranteeing a benign optimization landscape devoid of stationary points. (3) While our theory applies primarily to linear prediction heads, we propose a more general SVM equivalence that predicts the implicit bias with nonlinear heads. Our findings are applicable to arbitrary datasets and their validity is verified via experiments. We also introduce several open problems and research directions. We believe these findings inspire the interpretation of transformers as a hierarchy of SVMs that separates and selects optimal tokens.

cs.LG↗

JoMA: Demystifying Multilayer Transformers via JOint Dynamics of MLP and Attention

We propose Joint MLP/Attention (JoMA) dynamics, a novel mathematical framework to understand the training procedure of multilayer Transformer architectures. This is achieved by integrating out the self-attention layer in Transformers, producing a modified dynamics of MLP layers only. JoMA removes unrealistic assumptions in previous analysis (e.g., lack of residual connection) and predicts that the attention first becomes sparse (to learn salient tokens), then dense (to learn less salient tokens) in the presence of nonlinear activations, while in the linear case, it is consistent with existing works that show attention becomes sparse over time. We leverage JoMA to qualitatively explains how tokens are combined to form hierarchies in multilayer Transformers, when the input tokens are generated by a latent hierarchical generative model. Experiments on models trained from real-world dataset (Wikitext2/Wikitext103) and various pre-trained models (OPT, Pythia) verify our theoretical findings. Code can be found in https://github.com/facebookresearch/luckmatters/tree/yuandong3.

cs.LG↗

Real-time Network Intrusion Detection via Decision Transformers

Many cybersecurity problems that require real-time decision-making based on temporal observations can be abstracted as a sequence modeling problem, e.g., network intrusion detection from a sequence of arriving packets. Existing approaches like reinforcement learning may not be suitable for such cybersecurity decision problems, since the Markovian property may not necessarily hold and the underlying network states are often not observable. In this paper, we cast the problem of real-time network intrusion detection as casual sequence modeling and draw upon the power of the transformer architecture for real-time decision-making. By conditioning a causal decision transformer on past trajectories, consisting of the rewards, network packets, and detection decisions, our proposed framework will generate future detection decisions to achieve the desired return. It enables decision transformers to be applied to real-time network intrusion detection, as well as a novel tradeoff between the accuracy and timeliness of detection. The proposed solution is evaluated on public network intrusion detection datasets and outperforms several baseline algorithms using reinforcement learning and sequence modeling, in terms of detection accuracy and timeliness.

cs.CR↗

Unified Training of Universal Time Series Forecasting Transformers

Deep learning for time series forecasting has traditionally operated within a one-model-per-dataset framework, limiting its potential to leverage the game-changing impact of large pre-trained models. The concept of universal forecasting, emerging from pre-training on a vast collection of time series datasets, envisions a single Large Time Series Model capable of addressing diverse downstream forecasting tasks. However, constructing such a model poses unique challenges specific to time series data: i) cross-frequency learning, ii) accommodating an arbitrary number of variates for multivariate time series, and iii) addressing the varying distributional properties inherent in large-scale data. To address these challenges, we present novel enhancements to the conventional time series Transformer architecture, resulting in our proposed Masked Encoder-based Universal Time Series Forecasting Transformer (Moirai). Trained on our newly introduced Large-scale Open Time Series Archive (LOTSA) featuring over 27B observations across nine domains, Moirai achieves competitive or superior performance as a zero-shot forecaster when compared to full-shot models. Code, data, and model weights can be found at https://github.com/SalesforceAIResearch/uni2ts.

cs.LG↗

QT-TDM: Planning With Transformer Dynamics Model and Autoregressive Q-Learning

Inspired by the success of the Transformer architecture in natural language processing and computer vision, we investigate the use of Transformers in Reinforcement Learning (RL), specifically in modeling the environment's dynamics using Transformer Dynamics Models (TDMs). We evaluate the capabilities of TDMs for continuous control in real-time planning scenarios with Model Predictive Control (MPC). While Transformers excel in long-horizon prediction, their tokenization mechanism and autoregressive nature lead to costly planning over long horizons, especially as the environment's dimensionality increases. To alleviate this issue, we use a TDM for short-term planning, and learn an autoregressive discrete Q-function using a separate Q-Transformer (QT) model to estimate a long-term return beyond the short-horizon planning. Our proposed method, QT-TDM, integrates the robust predictive capabilities of Transformers as dynamics models with the efficacy of a model-free Q-Transformer to mitigate the computational burden associated with real-time planning. Experiments in diverse state-based continuous control tasks show that QT-TDM is superior in performance and sample efficiency compared to existing Transformer-based RL models while achieving fast and computationally efficient inference.

cs.LG↗

A multilevel approach to accelerate the training of Transformers

In this article, we investigate the potential of multilevel approaches to accelerate the training of transformer architectures. Using an ordinary differential equation (ODE) interpretation of these architectures, we propose an appropriate way of varying the discretization of these ODE Transformers in order to accelerate the training. We validate our approach experimentally by a comparison with the standard training procedure.

cs.LG↗

Bottlenecked Transformers: Periodic KV Cache Consolidation for Generalised Reasoning

Transformer LLMs have been shown to exhibit strong reasoning ability that scales with inference-time compute, most prominently through token-space "thinking" chains of thought. A growing line of work pushes extra computation into the model's latent space, which we term Auxiliary Latent-Space Computation (ALSC). Existing ALSC methods largely fall into three buckets: (i) token-mediated latent rollouts, (ii) residual/activation steering, and (iii) memory (KV) compression. An underexplored alternative is memory consolidation/reconsolidation, two processes in the brain that are responsible for stabilising newly formed memory traces, and, upon recall, transiently rendering established traces plastic such they can integrate new contextual information before restabilising. In Transformer LLMs, this can be seen as analogous to performing in-place rewrites of new KV segments, and rewrites of recalled past segments. In this work, we give a theoretical justification as to why memory (re)consolidation via KV cache rewrites is beneficial for improved reasoning. We do this through the lens of Information Bottleneck (IB) theory, which posits that model generalisation emerges from an optimal balance between input information compression and retention of predictive information in latent representations. We then introduce the Bottlenecked Transformer, which augments a backbone LLM with a Cache Processor, an auxiliary Transformer that performs periodic, non-causal, in-place KV rewrites at newline-delimited reasoning step boundaries. The Processor consolidates recently written KV entries and reconsolidates a small, top-k attention-selected set of prior entries. We evaluate our Bottlenecked Transformer architecture on math reasoning benchmarks. Our model sees consistent performance gains over vanilla Transformers and pause-token augmented baselines, with gains of up to +6.6pp for selected tasks/backbones.

cs.LG↗

Revisiting Audio-Visual Segmentation with Vision-Centric Transformer

Audio-Visual Segmentation (AVS) aims to segment sound-producing objects in video frames based on the associated audio signal. Prevailing AVS methods typically adopt an audio-centric Transformer architecture, where object queries are derived from audio features. However, audio-centric Transformers suffer from two limitations: perception ambiguity caused by the mixed nature of audio, and weakened dense prediction ability due to visual detail loss. To address these limitations, we propose a new Vision-Centric Transformer (VCT) framework that leverages vision-derived queries to iteratively fetch corresponding audio and visual information, enabling queries to better distinguish between different sounding objects from mixed audio and accurately delineate their contours. Additionally, we also introduce a Prototype Prompted Query Generation (PPQG) module within our VCT framework to generate vision-derived queries that are both semantically aware and visually rich through audio prototype prompting and pixel context grouping, facilitating audio-visual information aggregation. Extensive experiments demonstrate that our VCT framework achieves new state-of-the-art performances on three subsets of the AVSBench dataset. The code is available at https://github.com/spyflying/VCT_AVS.

cs.CV↗

A Framework Combining 3D CNN and Transformer for Video-Based Behavior Recognition

Video-based behavior recognition is essential in fields such as public safety, intelligent surveillance, and human-computer interaction. Traditional 3D Convolutional Neural Network (3D CNN) effectively capture local spatiotemporal features but struggle with modeling long-range dependencies. Conversely, Transformers excel at learning global contextual information but face challenges with high computational costs. To address these limitations, we propose a hybrid framework combining 3D CNN and Transformer architectures. The 3D CNN module extracts low-level spatiotemporal features, while the Transformer module captures long-range temporal dependencies, with a fusion mechanism integrating both representations. Evaluated on benchmark datasets, the proposed model outperforms traditional 3D CNN and standalone Transformers, achieving higher recognition accuracy with manageable complexity. Ablation studies further validate the complementary strengths of the two modules. This hybrid framework offers an effective and scalable solution for video-based behavior recognition.

cs.CV↗

OneCAT: Decoder-Only Auto-Regressive Model for Unified Understanding and Generation

We introduce OneCAT, a unified multimodal model that seamlessly integrates understanding, generation, and editing within a novel, pure decoder-only transformer architecture. Our framework uniquely eliminates the need for external components such as Vision Transformers (ViT) or vision tokenizer during inference, leading to significant efficiency gains, especially for high-resolution inputs. This is achieved through a modality-specific Mixture-of-Experts (MoE) structure trained with a single autoregressive (AR) objective, which also natively supports dynamic resolutions. Furthermore, we pioneer a multi-scale visual autoregressive mechanism within the Large Language Model (LLM) that drastically reduces decoding steps compared to diffusion-based methods while maintaining state-of-the-art performance. Our findings demonstrate the powerful potential of pure autoregressive modeling as a sufficient and elegant foundation for unified multimodal intelligence. As a result, OneCAT sets a new performance standard, outperforming existing open-source unified multimodal models across benchmarks for multimodal generation, editing, and understanding.

cs.CV↗

ShishuLM : Achieving Optimal and Efficient Parameterization with Low Attention Transformer Models

While the transformer architecture has achieved state-of-the-art performance on natural language processing tasks, these models impose substantial memory and computational overhead. Recent research has identified significant architectural redundancies within these models, particularly in the attention sub-layers in the top layers, presenting opportunities for optimization without compromising performance. Taking insights from research on inference-time layer pruning and depth-dependent computation in language models, we introduce an efficient language model architecture referred to as ShishuLM. By replacing full decoder layers at the top of the model with MLP-only blocks, we achieve up to 10-60% improvement in generation latency and 1.3 -5 $\times$ gain in throughput. Upon further sharing parameters across adjacent MLP-only layers of ShishuLM, we obtain up to 20% savings in memory with minimal degradation in performance. Our findings provide insights towards building more efficient language modeling architectures from a pre-training standpoint by leveraging how information flows in transformers.

cs.CL↗

FastKernels: Benchmarking GPU Kernel Generation in Production

LLM-based agents for GPU kernel generation are advancing rapidly, but the benchmarks they optimize against evaluate kernels in isolation, with synthetic inputs and weak baselines, rewarding sandbox speedups that break or vanish in real inference systems. We introduce FastKernels, a benchmark of 384 tasks drawn from 47 representative architectures across 8 categories, whose kernels suffice to reimplement 94.6% (472/499) of HuggingFace Transformers architectures with outputs matching the native implementations. Each task mirrors the interface of the corresponding production module and is scored against the kernels production frameworks ship, and tasks form a compositional hierarchy, from primitives to full models, in which higher-level modules import lower-level ones. Candidates are scored at the kernel level and end to end inside the models they come from, on the production execution path, and MacroEval aggregates calibrated correctness, coverage, and speedup into a leaderboard. Seeding it with five representative agents (6,900 agent-hours), we find that kernel-level speedups of $1.6$-$6.6\times$ shrink to at most $1.25\times$ end to end, only 20% of winning kernel sets run correctly as-is, and kernel-level scores mis-rank agents: Claude Code matches or beats KDA at every level in isolation, yet KDA scores $3\times$ higher end to end. Code is available at https://github.com/Snowflake-AI-Research/fastkernels.

cs.LG↗