Selecting an effective docking algorithm is highly context-dependent, and no single method performs reliably across structural, chemical, or protocol regimes. We introduce MolAS, a lightweight algorithm selection system that predicts per-algorithm performance from pretrained protein-ligand embeddings using attentional pooling and a shallow residual decoder. With only hundreds to a few thousand labelled complexes, MolAS achieves up to 15% absolute improvement over the single-best solver (SBS) and closes 17-66% of the Virtual Best Solver (VBS)-SBS gap across five diverse docking benchmarks. Analyses of reliability, embedding geometry, and solver-selection patterns show that MolAS succeeds when the oracle landscape exhibits low entropy and separable solver behaviour, but collapses under protocol-induced hierarchy shifts. These findings indicate that the main barrier to robust docking AS is not representational capacity but instability in solver rankings across pose-generation regimes, positioning MolAS as both a practical in-domain selector and a diagnostic tool for assessing when AS is feasible.

Mixture-of-Experts (MoE) has demonstrated promising potential in scaling LLMs. However, it is hindered by two critical challenges: (1) substantial GPU memory consumption to load all experts; (2) low activated parameters cannot be equivalently translated into inference acceleration effects. In this work, we propose EAC-MoE, an Expert-Selection Aware Compressor for MoE-LLMs, which deeply aligns with the characteristics of MoE from the perspectives of quantization and pruning, and introduces two modules to address these two challenges respectively: (1) The expert selection bias caused by low-bit quantization is a major factor contributing to the performance degradation in MoE-LLMs. Based on this, we propose Quantization with Expert-Selection Calibration (QESC), which mitigates the expert selection bias by calibrating the routers within the MoE; (2) There are always certain experts that are not crucial for the corresponding tasks, yet causing inference latency. Therefore, we propose Pruning based on Expert-Selection Frequency (PESF), which significantly improves inference speed by pruning less frequently used experts for current task. Extensive experiments demonstrate that our approach significantly reduces memory usage and improves inference speed with minimal performance degradation.

Visual grounding seeks to localize the image region corresponding to a free-form text description. Recently, the strong multimodal capabilities of Large Vision-Language Models (LVLMs) have driven substantial improvements in visual grounding, though they inevitably require fine-tuning and additional model components to explicitly generate bounding boxes or segmentation masks. However, we discover that a few attention heads in frozen LVLMs demonstrate strong visual grounding capabilities. We refer to these heads, which consistently capture object locations related to text semantics, as localization heads. Using localization heads, we introduce a straightforward and effective training-free visual grounding framework that utilizes text-to-image attention maps from localization heads to identify the target objects. Surprisingly, only three out of thousands of attention heads are sufficient to achieve competitive localization performance compared to existing LVLM-based visual grounding methods that require fine-tuning. Our findings suggest that LVLMs can innately ground objects based on a deep comprehension of the text-image relationship, as they implicitly focus on relevant image regions to generate informative text outputs. All the source codes will be made available to the public.

This paper revisits the implementation of $\textbf{L}$oad-$\textbf{b}$alancing $\textbf{L}$oss (LBL) when training Mixture-of-Experts (MoEs) models. Specifically, LBL for MoEs is defined as $N_E \sum_{i=1}^{N_E} f_i p_i$, where $N_E$ is the total number of experts, $f_i$ represents the frequency of expert $i$ being selected, and $p_i$ denotes the average gating score of the expert $i$. Existing MoE training frameworks usually employ the parallel training strategy so that $f_i$ and the LBL are calculated within a $\textbf{micro-batch}$ and then averaged across parallel groups. In essence, a micro-batch for training billion-scale LLMs normally contains very few sequences. So, the micro-batch LBL is almost at the sequence level, and the router is pushed to distribute the token evenly within each sequence. Under this strict constraint, even tokens from a domain-specific sequence ($\textit{e.g.}$, code) are uniformly routed to all experts, thereby inhibiting expert specialization. In this work, we propose calculating LBL using a $\textbf{global-batch}$ to loose this constraint. Because a global-batch contains much more diverse sequences than a micro-batch, which will encourage load balance at the corpus level. Specifically, we introduce an extra communication step to synchronize $f_i$ across micro-batches and then use it to calculate the LBL. Through experiments on training MoEs-based LLMs (up to $\textbf{42.8B}$ total parameters and $\textbf{400B}$ tokens), we surprisingly find that the global-batch LBL strategy yields excellent performance gains in both pre-training perplexity and downstream tasks. Our analysis reveals that the global-batch LBL also greatly improves the domain specialization of MoE experts.

Stability selection is a widely adopted resampling-based framework for high-dimensional structure estimation and variable selection. However, the concept of 'stability' is often narrowly addressed, primarily through examining selection frequencies, or 'stability paths'. This paper seeks to broaden the use of an established stability estimator to evaluate the overall stability of the stability selection framework, moving beyond single-variable analysis. We suggest that the stability estimator offers two advantages: it can serve as a reference to reflect the robustness of the outcomes obtained and help identify an optimal regularization value to improve stability. By determining this value, we aim to calibrate key stability selection parameters, namely, the decision threshold and the expected number of falsely selected variables, within established theoretical bounds. Furthermore, we explore a novel selection criterion based on this regularization value. With the asymptotic distribution of the stability estimator previously established, convergence to true stability is ensured, allowing us to observe stability trends over successive sub-samples. This approach sheds light on the required number of sub-samples addressing a notable gap in prior studies. The 'stabplot' package is developed to facilitate the use of the plots featured in this manuscript, supporting their integration into further statistical analysis and research workflows.

High-dimensional longitudinal time series data is prevalent across various real-world applications. Many such applications can be modeled as regression problems with high-dimensional time series covariates. Deep learning has been a popular and powerful tool for fitting these regression models. Yet, the development of interpretable and reproducible deep-learning models is challenging and remains underexplored. This study introduces a novel method, Deep Learning Inference using Knockoffs for Time series data (DeepLINK-T), focusing on the selection of significant time series variables in regression while controlling the false discovery rate (FDR) at a predetermined level. DeepLINK-T combines deep learning with knockoff inference to control FDR in feature selection for time series models, accommodating a wide variety of feature distributions. It addresses dependencies across time and features by leveraging a time-varying latent factor structure in time series covariates. Three key ingredients for DeepLINK-T are 1) a Long Short-Term Memory (LSTM) autoencoder for generating time series knockoff variables, 2) an LSTM prediction network using both original and knockoff variables, and 3) the application of the knockoffs framework for variable selection with FDR control. Extensive simulation studies have been conducted to evaluate DeepLINK-T's performance, showing its capability to control FDR effectively while demonstrating superior feature selection power for high-dimensional longitudinal time series data compared to its non-time series counterpart. DeepLINK-T is further applied to three metagenomic data sets, validating its practical utility and effectiveness, and underscoring its potential in real-world applications.

The clustering task consists in partitioning elements of a sample into homogeneous groups. Most datasets contain individuals that are ambiguous and intrinsically difficult to attribute to one or another cluster. However, in practical applications, misclassifying individuals is potentially disastrous and should be avoided. To keep the misclassification rate small, one can decide to classify only a part of the sample. In the supervised setting, this approach is well known and referred to as classification with an abstention option. In this paper the approach is revisited in an unsupervised mixture model framework and the purpose is to develop a method that comes with the guarantee that the false membership rate (FMR) does not exceed a pre-defined nominal level $\alpha$. A plug-in procedure is proposed, for which a theoretical analysis is provided, by quantifying the FMR deviation with respect to the target level $\alpha$ with explicit remainder terms. Bootstrap versions of the procedure are shown to improve the performance in numerical experiments.

ImageNet was famously created from Flickr image search results. What if we recreated ImageNet instead by searching the massive LAION dataset based on image captions alone? In this work, we carry out this counterfactual investigation. We find that the resulting ImageNet recreation, which we call LAIONet, looks distinctly unlike the original. Specifically, the intra-class similarity of images in the original ImageNet is dramatically higher than it is for LAIONet. Consequently, models trained on ImageNet perform significantly worse on LAIONet. We propose a rigorous explanation for the discrepancy in terms of a subtle, yet important, difference in two plausible causal data-generating processes for the respective datasets, that we support with systematic experimentation. In a nutshell, searching based on an image caption alone creates an information bottleneck that mitigates the selection bias otherwise present in image-based filtering. Our explanation formalizes a long-held intuition in the community that ImageNet images are stereotypical, unnatural, and overly simple representations of the class category. At the same time, it provides a simple and actionable takeaway for future dataset creation efforts.