Evidential Deep Learning (EDL), grounded in Evidence Theory and Subjective Logic (SL), provides a robust framework to estimate uncertainty for out-of-distribution (OOD) detection alongside traditional classification probabilities.However, the EDL framework is constrained by its focus on evidence that supports only single categories, neglecting the other collective evidences that could corroborate multiple in-distribution categories. This limitation leads to a diminished estimation of uncertainty and a subsequent decline in OOD detection performance.Additionally, EDL encounters the vanishing gradient problem within its fully-connected layers, further degrading classification accuracy.To address these issues, we introduce hyper-domain and propose Hyper-opinion Evidential Deep Learning (HEDL). HEDL extends the evidence modeling paradigm by explicitly integrating sharp evidence, which supports a singular category, with vague evidence that accommodates multiple potential categories.Additionally, we propose a novel opinion projection mechanism that translates hyper-opinion into multinomial-opinion, which is then optimized within the EDL framework to ensure precise classification and refined uncertainty estimation.HEDL integrates evidences across various categories to yield a holistic evidentiary foundation for achieving superior OOD detection. Furthermore, our proposed opinion projection method effectively mitigates the vanishing gradient issue, ensuring classification accuracy without additional model complexity. Extensive experiments over many datasets demonstrate our proposed method outperforms existing OOD detection methods.

Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generative Method for Co-crystal Design (GEMCODE), a novel pipeline for automated co-crystal screening based on the hybridization of deep generative models and evolutionary optimization for broader exploration of the target chemical space. GEMCODE enables fast co-crystal design with target tabletability profiles, which is crucial for the development of pharmaceuticals. With a series of experimental studies highlighting validation and discovery cases, we show that GEMCODE is effective even under realistic computational constraints. Furthermore, we explore the potential of language models in generating co-crystals. Finally, we present numerous previously unknown co-crystals predicted by GEMCODE and discuss its potential in accelerating drug development.

Gradient compression is a popular technique for improving communication complexity of stochastic first-order methods in distributed training of machine learning models. However, the existing works consider only with-replacement sampling of stochastic gradients. In contrast, it is well-known in practice and recently confirmed in theory that stochastic methods based on without-replacement sampling, e.g., Random Reshuffling (RR) method, perform better than ones that sample the gradients with-replacement. In this work, we close this gap in the literature and provide the first analysis of methods with gradient compression and without-replacement sampling. We first develop a distributed variant of random reshuffling with gradient compression (Q-RR), and show how to reduce the variance coming from gradient quantization through the use of control iterates. Next, to have a better fit to Federated Learning applications, we incorporate local computation and propose a variant of Q-RR called Q-NASTYA. Q-NASTYA uses local gradient steps and different local and global stepsizes. Next, we show how to reduce compression variance in this setting as well. Finally, we prove the convergence results for the proposed methods and outline several settings in which they improve upon existing algorithms.

Large language models (LLMs) have shown remarkable progress in code generation, but their generated code often suffers from inefficiency, resulting in longer execution times and higher memory consumption. To address this issue, we propose EffiLearner, a self-optimization framework that utilizes execution overhead profiles to improve the efficiency of LLM-generated code. EffiLearner first generates code using an LLM, then executes it locally to capture execution time and memory usage profiles. These profiles are fed back to the LLM, which then revises the code to reduce overhead. To evaluate the effectiveness of EffiLearner, we conduct extensive experiments on EffiBench and two commonly used code generation benchmarks with 16 open-source and 6 closed-source models. Our evaluation results demonstrate that through iterative self-optimization, EffiLearner significantly enhances the efficiency of LLM-generated code. For example, the execution time (ET) of StarCoder2-15B for the EffiBench decreases from 0.93 (s) to 0.12 (s) which reduces 87.1\% execution time requirement compared with the initial code. The total memory usage (TMU) of StarCoder2-15B also decreases from 22.02 (Mb s), which decreases 90.8\% total memory consumption during the execution process.

Topic models have been evolving rapidly over the years, from conventional to recent neural models.

Electrocardiogram (ECG) signals provide essential information about the heart's condition and are widely used for diagnosing cardiovascular diseases. The morphology of a single heartbeat over the available leads is a primary biosignal for monitoring cardiac conditions. However, analyzing heartbeat morphology can be challenging due to noise and artifacts, missing leads, and a lack of annotated data.Generative models, such as denoising diffusion generative models (DDMs), have proven successful in generating complex data. We introduce $\texttt{BeatDiff}$, a light-weight DDM tailored for the morphology of multiple leads heartbeats.We then show that many important ECG downstream tasks can be formulated as conditional generation methods in a Bayesian inverse problem framework using $\texttt{BeatDiff}$ as priors. We propose $\texttt{EM-BeatDiff}$, an Expectation-Maximization algorithm, to solve this conditional generation tasks without fine-tuning. We illustrate our results with several tasks, such as removal of ECG noise and artifacts (baseline wander, electrode motion), reconstruction of a 12-lead ECG from a single lead (useful for ECG reconstruction of smartwatch experiments), and unsupervised explainable anomaly detection. Numerical experiments show that the combination of $\texttt{BeatDiff}$ and $\texttt{EM-BeatDiff}$ outperforms SOTA methods for the problems considered in this work.

As society increasingly relies on AI-based tools for decision-making in socially sensitive domains, investigating fairness and equity of such automated systems has become a critical field of inquiry. Most of the literature in fair machine learning focuses on defining and achieving fairness criteria in the context of prediction, while not explicitly focusing on how these predictions may be used later on in the pipeline. For instance, if commonly used criteria, such as independence or sufficiency, are satisfied for a prediction score $S$ used for binary classification, they need not be satisfied after an application of a simple thresholding operation on $S$ (as commonly used in practice). In this paper, we take an important step to address this issue in numerous statistical and causal notions of fairness. We introduce the notion of a margin complement, which measures how much a prediction score $S$ changes due to a thresholding operation.We then demonstrate that the marginal difference in the optimal 0/1 predictor $\widehat Y$ between groups, written $P(\hat y \mid x_1) - P(\hat y \mid x_0)$, can be causally decomposed into the influences of $X$ on the $L_2$-optimal prediction score $S$ and the influences of $X$ on the margin complement $M$, along different causal pathways (direct, indirect, spurious). We then show that under suitable causal assumptions, the influences of $X$ on the prediction score $S$ are equal to the influences of $X$ on the true outcome $Y$. This yields a new decomposition of the disparity in the predictor $\widehat Y$ that allows us to disentangle causal differences inherited from the true outcome $Y$ that exists in the real world vs. those coming from the optimization procedure itself. This observation highlights the need for more regulatory oversight due to the potential for bias amplification, and to address this issue we introduce new notions of weak and strong business necessity, together with an algorithm for assessing whether these notions are satisfied. We apply our method to three real-world datasets and derive new insights on bias amplification in prediction and decision-making.

The growing safety concerns surrounding large language models raise an urgent need to align them with diverse human preferences to simultaneously enhance their helpfulness and safety. A promising approach is to enforce safety constraints through Reinforcement Learning from Human Feedback (RLHF). For such constrained RLHF, typical Lagrangian-based primal-dual policy optimization methods are computationally expensive and often unstable. This paper presents a perspective of dualization that reduces constrained alignment to an equivalent unconstrained alignment problem. We do so by pre-optimizing a smooth and convex dual function that has a closed form. This shortcut eliminates the need for cumbersome primal-dual policy iterations, greatly reducing the computational burden and improving training stability. Our strategy leads to two practical algorithms in model-based and preference-based settings (MoCAN and PeCAN, respectively). A broad range of experiments demonstrate the effectiveness and merits of our algorithms.

Determinantal point processes (DPPs) are random configurations of points with tunable negative dependence. Because sampling is tractable, DPPs are natural candidates for subsampling tasks, such as minibatch selection or coreset construction. A \emph{coreset} is a subset of a (large) training set, such that minimizing an empirical loss averaged over the coreset is a controlled replacement for the intractable minimization of the original empirical loss.Typically, the control takes the form of a guarantee that the average loss over the coreset approximates the total loss uniformly across the parameter space.Recent work has provided significant empirical support in favor of using DPPs to build randomized coresets, coupled with interesting theoretical results that are suggestive but leave some key questions unanswered.In particular, the central question of whether the cardinality of a DPP-based coreset is fundamentally smaller than one based on independent sampling remained open.In this paper, we answer this question in the affirmative, demonstrating that \emph{DPPs can provably outperform independently drawn coresets}. In this vein, we contribute a conceptual understanding of coreset loss as a \emph{linear statistic} of the (random) coreset. We leverage this structural observation to connect the coresets problem to a more general problem of concentration phenomena for linear statistics of DPPs, wherein we obtain \emph{effective concentration inequalities that extend well-beyond the state-of-the-art}, encompassing general non-projection, even non-symmetric kernels. The latter have been recently shown to be of interest in machine learning beyond coresets, but come with a limited theoretical toolbox, to the extension of which our result contributes. Finally, we are also able to address the coresets problem for vector-valued objective functions, a novelty in the coresets literature.

CLIP embeddings have demonstrated remarkable performance across a wide range of multimodal applications. However, these high-dimensional, dense vector representations are not easily interpretable, limiting our understanding of the rich structure of CLIP and its use in downstream applications that require transparency. In this work, we show that the semantic structure of CLIP's latent space can be leveraged to provide interpretability, allowing for the decomposition of representations into semantic concepts. We formulate this problem as one of sparse recovery and propose a novel method, Sparse Linear Concept Embeddings (SpLiCE), for transforming CLIP representations into sparse linear combinations of human-interpretable concepts. Distinct from previous work, \method is task-agnostic and can be used, without training, to explain and even replace traditional dense CLIP representations, maintaining high downstream performance while significantly improving their interpretability. We also demonstrate significant use cases of \method representations including detecting spurious correlations and model editing.