We thank all the reviewers for their thoughtful and constructive feedback. We apologize for the terseness of the replies due to space limitations. Comparison of controlled vs random sampling is in T able 1 . Why generating high-affinity ligands is more challenging for NSP9? T animoto similarity - specific algorithm and parameters used.

Concept bottleneck models are interpretable predictive models that are often used in domains where model trust is a key priority, such as healthcare. They identify a small number of human-interpretable concepts in the data, which they then use to make predictions. Learning relevant concepts from data proves to be a challenging task. The most predictive concepts may not align with expert intuition, thus, failing interpretability with no recourse. Our proposed approach identifies a number of predictive concepts that explain the data. By offering multiple alternative explanations, we allow the human expert to choose the one that best aligns with their expectation. To demonstrate our method, we show that it is able discover all possible concept representations on a synthetic dataset. On EHR data, our model was able to identify 4 out of the 5 pre-defined concepts without supervision.

Natural language is commonly used to describe instrument timbre, such as a "warm" or "heavy" sound. As these descriptors are based on human perception, there can be disagreement over which acoustic features correspond to a given adjective. In this work, we pursue a data-driven approach to further our understanding of such adjectives in the context of guitar tone. Our main contribution is a dataset of timbre adjectives, constructed by processing single clips of instrument audio to produce varied timbres through adjustments in EQ and effects such as distortion. Adjective annotations are obtained for each clip by crowdsourcing experts to complete a pairwise comparison and a labeling task. We examine the dataset and reveal correlations between adjective ratings and highlight instances where the data contradicts prevailing theories on spectral features and timbral adjectives, suggesting a need for a more nuanced, data-driven understanding of timbre.

Recent developments in monocular multi-object tracking have been very successful in tracking visible objects and bridging short occlusion gaps, mainly relying on data-driven appearance models. While significant advancements have been made in short-term tracking performance, bridging longer occlusion gaps remains elusive: state-of-the-art object trackers only bridge less than 10% of occlusions longer than three seconds. We suggest that the missing key is reasoning about future trajectories over a longer time horizon. In this paper, we show that even a small yet diverse set of trajectory predictions for moving agents will significantly reduce this search space and thus improve long-term tracking robustness. Our experiments suggest that the crucial components of our approach are reasoning in a bird's-eye view space and generating a small yet diverse set of forecasts while accounting for their localization uncertainty.

As machine learning models continue to swiftly advance, calibrating their performance has become a major concern prior to practical and widespread implementation. Most existing calibration methods often negatively impact model accuracy due to the lack of diversity of validation data, resulting in reduced generalizability. To address this, we propose a calibration method that incorporates synthetic data without compromising accuracy. We derive the expected calibration error (ECE) bound using the Probably Approximately Correct (PAC) learning framework. Large language models (LLMs), known for their ability to mimic real data and generate text with mixed class labels, are utilized as a synthetic data generation strategy to lower the ECE bound and improve model accuracy on real test data. Additionally, we propose data generation mechanisms for efficient calibration. Testing our method on four different natural language processing tasks, we observed an average up to 34\% increase in accuracy and 33\% decrease in ECE.

Humans naturally obtain intuition about the interactions between and the stability of rigid objects by observing and interacting with the world. It is this intuition that governs the way in which we regularly configure objects in our environment, allowing us to build complex structures from simple, everyday objects. Robotic agents, on the other hand, traditionally require an explicit model of the world that includes the detailed geometry of each object and an analytical model of the environment dynamics, which are difficult to scale and preclude generalization. Instead, robots would benefit from an awareness of intuitive physics that enables them to similarly reason over the stable interaction of objects in their environment. Towards that goal, we propose StackGen, a diffusion model that generates diverse stable configurations of building blocks matching a target silhouette. To demonstrate the capability of the method, we evaluate it in a simulated environment and deploy it in the real setting using a robotic arm to assemble structures generated by the model.

Brains have evolved a diverse set of neurons with varying morphologies, physiological properties and rich dynamics that impact their processing of temporal information. By contrast, most neural network models include a homogeneous set of units that only vary in terms of their spatial parameters (weights and biases). To investigate the importance of temporal parameters to neural function, we trained spiking neural networks on tasks of varying temporal complexity, with different subsets of parameters held constant. We find that in a tightly resource constrained setting, adapting conduction delays is essential to solve all test conditions, and indeed that it is possible to solve these tasks using only temporal parameters (delays and time constants) with weights held constant. In the most complex spatio-temporal task we studied, we found that an adaptable bursting parameter was essential. More generally, allowing for adaptation of both temporal and spatial parameters increases network robustness to noise, an important feature for both biological brains and neuromorphic computing systems. In summary, our findings highlight how rich and adaptable dynamics are key to solving temporally structured tasks at a low neural resource cost, which may be part of the reason why biological neurons vary so dramatically in their physiological properties.

In recent times Large Language Models have exhibited tremendous capabilities, especially in the areas of mathematics, code generation and general-purpose reasoning. However for specialized domains especially in applications that require parsing and analyzing large chunks of numeric or tabular data even state-of-the-art (SOTA) models struggle. In this paper, we introduce a new approach to solving domain-specific tabular data analysis tasks by presenting a unique RAG workflow that mitigates the scalability issues of existing tabular LLM solutions. Specifically, we present Tabular Embedding Model (TEM), a novel approach to fine-tune embedding models for tabular Retrieval-Augmentation Generation (RAG) applications. Embedding models form a crucial component in the RAG workflow and even current SOTA embedding models struggle as they are predominantly trained on textual datasets and thus underperform in scenarios involving complex tabular data. The evaluation results showcase that our approach not only outperforms current SOTA embedding models in this domain but also does so with a notably smaller and more efficient model structure.

Column generation (CG) is a powerful technique for solving optimization problems that involve a large number of variables or columns. This technique begins by solving a smaller problem with a subset of columns and gradually generates additional columns as needed. However, the generation of columns often requires solving difficult subproblems repeatedly, which can be a bottleneck for CG. To address this challenge, we propose a novel method called machine learning enhanced ant colony optimization (MLACO), to efficiently generate multiple high-quality columns from a subproblem. Specifically, we train a ML model to predict the optimal solution of a subproblem, and then integrate this ML prediction into the probabilistic model of ACO to sample multiple high-quality columns. Our experimental results on the bin packing problem with conflicts show that the MLACO method significantly improves the performance of CG compared to several state-of-the-art methods. Furthermore, when our method is incorporated into a Branch-and-Price method, it leads to a significant reduction in solution time.

Requirements elicitation, a critical, yet time-consuming and challenging step in product development, often fails to capture the full spectrum of user needs. This may lead to products that fall short of expectations. This paper introduces a novel framework that leverages Large Language Models (LLMs) to automate and enhance the requirements elicitation process. LLMs are used to generate a vast array of simulated users (LLM agents), enabling the exploration of a much broader range of user needs and unforeseen use cases. These agents engage in product experience scenarios, through explaining their actions, observations, and challenges. Subsequent agent interviews and analysis uncover valuable user needs, including latent ones. We validate our framework with three experiments. First, we explore different methodologies for diverse agent generation, discussing their advantages and shortcomings. We measure the diversity of identified user needs and demonstrate that context-aware agent generation leads to greater diversity. Second, we show how our framework effectively mimics empathic lead user interviews, identifying a greater number of latent needs than conventional human interviews. Third, we showcase that LLMs can be used to analyze interviews, capture needs, and classify them as latent or not. Our work highlights the potential of using LLM agents to accelerate early-stage product development, reduce costs, and increase innovation.