Transformers are slow and memory-hungry on long sequences, since the time and memory complexity of self-attention are quadratic in sequence length. Approximate attention methods have attempted to address this problem by trading off model quality to reduce the compute complexity, but often do not achieve wall-clock speedup. We argue that a missing principle is making attention algorithms IO-aware-- accounting for reads and writes between levels of GPU memory.

Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-based virtual screening has garnered significant attention due to its efficacy in conducting extensive database screenings without relying on specific protein-binding site information. Obtaining binding affinity data for complexes is highly expensive, resulting in a limited amount of available data that covers a relatively small chemical space. Moreover, these datasets contain a significant amount of inconsistent noise. It is challenging to identify an inductive bias that consistently maintains the integrity of molecular activity during data augmentation. To tackle these challenges, we propose S-MolSearch, the first framework to our knowledge, that leverages molecular 3D information and affinity information in semi-supervised contrastive learning for ligand-based virtual screening. Drawing on the principles of inverse optimal transport, S-MolSearch efficiently processes both labeled and unlabeled data, training molecular structural encoders while generating soft labels for the unlabeled data. This design allows S-MolSearch to adaptively utilize unlabeled data within the learning process. Empirically, S-MolSearch demonstrates superior performance on widely-used benchmarks LIT-PCBA and DUD-E.

Recent work developed convolutional deep kernel machines, achieving 92.7% test accuracy on CIFAR-10 using a ResNet-inspired architecture, which is SOTA for kernel methods. However, this still lags behind neural networks, which easily achieve over 94% test accuracy with similar architectures. In this work we introduce several modifications to improve the convolutional deep kernel machine's generalisation, including stochastic kernel regularisation, which adds noise to the learned Gram matrices during training. The resulting model achieves 94.5% test accuracy on CIFAR-10. This finding has important theoretical and practical implications, as it demonstrates that the ability to perform well on complex tasks like image classification is not unique to neural networks. Instead, other approaches including deep kernel methods can achieve excellent performance on such tasks, as long as they have the capacity to learn representations from data.

Stereo matching is a classic challenging problem in computer vision, which has recently witnessed remarkable progress by Deep Neural Networks (DNNs). This paradigm shift leads to two interesting and entangled questions that have not been addressed well. First, it is unclear whether stereo matching DNNs that are trained from scratch really learn to perform matching well.

In this paper, we delve deeper into the Kullback-Leibler (KL) Divergence loss and mathematically prove that it is equivalent to the Decoupled Kullback-Leibler (DKL) Divergence loss that consists of 1) a weighted Mean Square Error (wMSE) loss and 2) a Cross-Entropy loss incorporating soft labels. Thanks to the decomposed formulation of DKL loss, we have identified two areas for improvement. Firstly, we address the limitation of KL/DKL in scenarios like knowledge distillation by breaking its asymmetric optimization property. This modification ensures that the wMSE component is always effective during training, providing extra constructive cues. Secondly, we introduce class-wise global information into KL/DKL to mitigate bias from individual samples. With these two enhancements, we derive the Improved Kullback-Leibler (IKL) Divergence loss and evaluate its effectiveness by conducting experiments on CIFAR-10/100 and ImageNet datasets, focusing on adversarial training, and knowledge distillation tasks. The proposed approach achieves new state-of-the-art adversarial robustness on the public leaderboard -- RobustBench and competitive performance on knowledge distillation, demonstrating the substantial practical merits. Our code is available at https://github.com/jiequancui/DKL.

Drag-based image editing using generative models provides precise control over image contents, enabling users to manipulate anything in an image with a few clicks. However, prevailing methods typically adopt n-step iterations for latent semantic optimization to achieve drag-based image editing, which is time-consuming and limits practical applications. In this paper, we introduce a novel one-step dragbased image editing method, i.e., FastDrag, to accelerate the editing process. Central to our approach is a latent warpage function (LWF), which simulates the behavior of a stretched material to adjust the location of individual pixels within the latent space. This innovation achieves one-step latent semantic optimization and hence significantly promotes editing speeds. Meanwhile, null regions emerging after applying LWF are addressed by our proposed bilateral nearest neighbor interpolation (BNNI) strategy.

Despite many recent works on Mixture of Experts (MoEs) for resource-efficient Transformer language models, existing methods mostly focus on MoEs for feedforward layers. Previous attempts at extending MoE to the self-attention layer fail to match the performance of the parameter-matched baseline. Our novel SwitchHead is an effective MoE method for the attention layer that successfully reduces both the compute and memory requirements, achieving wall-clock speedup, while matching the language modeling performance of the baseline Transformer. Our novel MoE mechanism allows SwitchHead to compute up to 8 times fewer attention matrices than the standard Transformer. SwitchHead can also be combined with MoE feedforward layers, resulting in fully-MoE "SwitchAll" Transformers. For our 262M parameter model trained on C4, SwitchHead matches the perplexity of standard models with only 44% compute and 27% memory usage. Zero-shot experiments on downstream tasks confirm the performance of SwitchHead, e.g., achieving more than 3.5% absolute improvements on BliMP compared to the baseline with an equal compute resource.

Experiment and model source code, videos showing human and model predictions for all sequences, and examples of model hypotheses are available at https://github.com/temills/ Below, we provide illustrations to show the experimental method in greater detail than provided in the main text. Figure S1 shows the exact instructions shown to participants. Figure S2 illustrates the experimental method with screenshots of a trial for the first three timepoints. A participant's task was to indicate where they thought the next point in a sequence would appear by clicking anywhere within the gray region, which surrounded the previous point's location.

Despite recent advancements in high-fidelity human reconstruction techniques, the requirements for densely captured images or time-consuming per-instance optimization significantly hinder their applications in broader scenarios. To tackle these issues, we present HumanSplat, which predicts the 3D Gaussian Splatting properties of any human from a single input image in a generalizable manner. Specifically, HumanSplat comprises a 2D multi-view diffusion model and a latent reconstruction Transformer with human structure priors that adeptly integrate geometric priors and semantic features within a unified framework. A hierarchical loss that incorporates human semantic information is devised to achieve high-fidelity texture modeling and impose stronger constraints on the estimated multiple views. Comprehensive experiments on standard benchmarks and in-the-wild images demonstrate that HumanSplat surpasses existing state-of-the-art methods in achieving photorealistic novel-view synthesis.

Models trained with empirical risk minimization (ERM) are prone to be biased towards spurious correlations between target labels and bias attributes, which leads to poor performance on data groups lacking spurious correlations. It is particularly challenging to address this problem when access to bias labels is not permitted. To mitigate the effect of spurious correlations without bias labels, we first introduce a novel training objective designed to robustly enhance model performance across all data samples, irrespective of the presence of spurious correlations. From this objective, we then derive a debiasing method, Disagreement Probability based Resampling for debiasing (DPR), which does not require bias labels. DPR leverages the disagreement between the target label and the prediction of a biased model to identify bias-conflicting samples--those without spurious correlations--and upsamples them according to the disagreement probability. Empirical evaluations on multiple benchmarks demonstrate that DPR achieves state-of-the-art performance over existing baselines that do not use bias labels. Furthermore, we provide a theoretical analysis that details how DPR reduces dependency on spurious correlations.