Despite their capabilities, Large Language Models (LLMs) remain opaque with limited understanding of their internal representations. Current interpretability methods either focus on input-oriented feature extraction, such as supervised probes and Sparse Autoencoders (SAEs), or on output distribution inspection, such as logit-oriented approaches. A full understanding of LLM vector spaces, however, requires integrating both perspectives, something existing approaches struggle with due to constraints on latent feature definitions. We introduce the Hyperdimensional Probe, a hybrid supervised probe that combines symbolic representations with neural probing. Leveraging Vector Symbolic Architectures (VSAs) and hypervector algebra, it unifies prior methods: the top-down interpretability of supervised probes, SAE's sparsity-driven proxy space, and output-oriented logit investigation. This allows deeper input-focused feature extraction while supporting output-oriented investigation. Our experiments show that our method consistently extracts meaningful concepts across LLMs, embedding sizes, and setups, uncovering concept-driven patterns in analogy-oriented inference and QA-focused text generation. By supporting joint input-output analysis, this work advances semantic understanding of neural representations while unifying the complementary perspectives of prior methods.

Large Language Models (LLMs) deployed in real-world settings increasingly face the need to unlearn sensitive, outdated, or proprietary information. Existing unlearning methods typically formulate forgetting and retention as a regularized trade-off, combining both objectives into a single scalarized loss. This often leads to unstable optimization and degraded performance on retained data, especially under aggressive forgetting. We propose a new formulation of LLM unlearning as a constrained optimization problem: forgetting is enforced via a novel logit-margin flattening loss that explicitly drives the output distribution toward uniformity on a designated forget set, while retention is preserved through a hard constraint on a separate retain set. Compared to entropy-based objectives, our loss is softmax-free, numerically stable, and maintains non-vanishing gradients, enabling more efficient and robust optimization. We solve the constrained problem using a scalable primal-dual algorithm that exposes the trade-off between forgetting and retention through the dynamics of the dual variable, all without any extra computational overhead. Evaluations on the TOFU and MUSE benchmarks across diverse LLM architectures demonstrate that our approach consistently matches or exceeds state-of-the-art baselines, effectively removing targeted information while preserving downstream utility.

The integration of machine learning and robotics into thin film deposition is transforming material discovery and optimization. However, challenges remain in achieving a fully autonomous cycle of deposition, characterization, and decision-making. Additionally, the inherent sensitivity of thin film growth to hidden parameters such as substrate conditions and chamber conditions can compromise the performance of machine learning models. In this work, we demonstrate a fully autonomous physical vapor deposition system that combines in-situ optical spectroscopy, a high-throughput robotic sample handling system, and Gaussian Process Regression models. By employing a calibration layer to account for hidden parameter variations and an active learning algorithm to optimize the exploration of the parameter space, the system fabricates silver thin films with optical reflected power ratios within 2.5% of the target in an average of 2.3 attempts. This approach significantly reduces the time and labor required for thin film deposition, showcasing the potential of machine learning-driven automation in accelerating material development.

In this study, we investigate whether non-English-centric LLMs, despite their strong performance, `think' in their respective dominant language: more precisely, `think' refers to how the representations of intermediate layers, when un-embedded into the vocabulary space, exhibit higher probabilities for certain dominant languages during generation. We term such languages as internal $\textbf{latent languages}$. We examine the latent language of three typical categories of models for Japanese processing: Llama2, an English-centric model; Swallow, an English-centric model with continued pre-training in Japanese; and LLM-jp, a model pre-trained on balanced English and Japanese corpora. Our empirical findings reveal that, unlike Llama2 which relies exclusively on English as the internal latent language, Japanese-specific Swallow and LLM-jp employ both Japanese and English, exhibiting dual internal latent languages. For any given target language, the model preferentially activates the latent language most closely related to it. In addition, we explore how intermediate layers respond to questions involving cultural conflicts between latent internal and target output languages. We further explore how the language identity shifts across layers while keeping consistent semantic meaning reflected in the intermediate layer representations. This study deepens the understanding of non-English-centric large language models, highlighting the intricate dynamics of language representation within their intermediate layers.

High-content phenotypic screening, including high-content imaging (HCI), has gained popularity in the last few years for its ability to characterize novel therapeutics without prior knowledge of the protein target. When combined with deep learning techniques to predict and represent molecular-phenotype interactions, these advancements hold the potential to significantly accelerate and enhance drug discovery applications. This work focuses on the novel task of HCI-guided molecular design. Generative models for molecule design could be guided by HCI data, for example with a supervised model that links molecules to phenotypes of interest as a reward function. However, limited labeled data, combined with the high-dimensional readouts, can make training these methods challenging and impractical. We consider an alternative approach in which we leverage an unsupervised multimodal joint embedding to define a latent similarity as a reward for GFlowNets. The proposed model learns to generate new molecules that could produce phenotypic effects similar to those of the given image target, without relying on pre-annotated phenotypic labels. We demonstrate that the proposed method generates molecules with high morphological and structural similarity to the target, increasing the likelihood of similar biological activity, as confirmed by an independent oracle model.

Deep learning (DL) models for spatio-temporal traffic flow forecasting employ convolutional or graph-convolutional filters along with recurrent neural networks to capture spatial and temporal dependencies in traffic data. These models, such as CNN-LSTM, utilize traffic flows from neighboring detector stations to predict flows at a specific location of interest. However, these models are limited in their ability to capture the broader dynamics of the traffic system, as they primarily learn features specific to the detector configuration and traffic characteristics at the target location. Hence, the transferability of these models to different locations becomes challenging, particularly when data is unavailable at the new location for model training. To address this limitation, we propose a traffic flow physics-based feature transformation for spatio-temporal DL models. This transformation incorporates Newell's uncongested and congested-state estimators of traffic flows at the target locations, enabling the models to learn broader dynamics of the system. Our methodology is empirically validated using traffic data from two different locations. The results demonstrate that the proposed feature transformation improves the models' performance in predicting traffic flows over different prediction horizons, as indicated by better goodness-of-fit statistics. An important advantage of our framework is its ability to be transferred to new locations where data is unavailable. This is achieved by appropriately accounting for spatial dependencies based on station distances and various traffic parameters. In contrast, regular DL models are not easily transferable as their inputs remain fixed. It should be noted that due to data limitations, we were unable to perform spatial sensitivity analysis, which calls for further research using simulated data.

The imputation of missing values represents a significant obstacle for many real-world data analysis pipelines. Here, we focus on time series data and put forward SSSD, an imputation model that relies on two emerging technologies, (conditional) diffusion models as state-of-the-art generative models and structured state space models as internal model architecture, which are particularly suited to capture long-term dependencies in time series data. We demonstrate that SSSD matches or even exceeds state-of-the-art probabilistic imputation and forecasting performance on a broad range of data sets and different missingness scenarios, including the challenging blackout-missing scenarios, where prior approaches failed to provide meaningful results.

The automatic synthesis of neural-network controllers for autonomous agents through reinforcement learning has to simultaneously optimize many, possibly conflicting, objectives of various importance. This multi-objective optimization task is reflected in the shape of the reward function, which is most often the result of an ad-hoc and crafty-like activity. In this paper we propose a principled approach to shaping rewards for reinforcement learning from multiple objectives that are given as a partially-ordered set of signal-temporal-logic (STL) rules. To this end, we first equip STL with a novel quantitative semantics allowing to automatically evaluate individual requirements. We then develop a method for systematically combining evaluations of multiple requirements into a single reward that takes into account the priorities defined by the partial order. We finally evaluate our approach on several case studies, demonstrating its practical applicability.

We will use Panda's df.describe() function that returns an analysis of each numeric feature.

Recently, predictor-based algorithms emerged as a promising approach for neural architecture search (NAS). For NAS, we typically have to calculate the validation accuracy of a large number of Deep Neural Networks (DNNs), what is computationally complex. Predictor-based NAS algorithms address this problem. They train a proxy model that can infer the validation accuracy of DNNs directly from their network structure. During optimization, the proxy can be used to narrow down the number of architectures for which the true validation accuracy must be computed, what makes predictor-based algorithms sample efficient. Usually, we compute the proxy for all DNNs in the network search space and pick those that maximize the proxy as candidates for optimization. However, that is intractable in practice, because the search spaces are often very large and contain billions of network architectures. The contributions of this paper are threefold: 1) We define a sample efficiency gain to compare different predictor-based NAS algorithms. 2) We conduct experiments on the NASBench-101 dataset and show that the sample efficiency of predictor-based algorithms decreases dramatically if the proxy is only computed for a subset of the search space. 3) We show that if we choose the subset of the search space on which the proxy is evaluated in a smart way, the sample efficiency of the original predictor-based algorithm that has access to the full search space can be regained. This is an important step to make predictor-based NAS algorithms useful, in practice.