In real applications, interaction between machine learning models and domain experts is critical; however, the classical machine learning paradigm that usually produces only a single model does not facilitate such interaction. Approximating and exploring the Rashomon set, i.e., the set of all near-optimal models, addresses this practical challenge by providing the user with a searchable space containing a diverse set of models from which domain experts can choose. We present algorithms to efficiently and accurately approximate the Rashomon set of sparse, generalized additive models with ellipsoids for fixed support sets and use these ellipsoids to approximate Rashomon sets for many different support sets. The approximated Rashomon set serves as a cornerstone to solve practical challenges such as (1) studying the variable importance for the model class; (2) finding models under user-specified constraints (monotonicity, direct editing); and (3) investigating sudden changes in the shape functions. Experiments demonstrate the fidelity of the approximated Rashomon set and its effectiveness in solving practical challenges.

Goal misalignment, reward sparsity and difficult credit assignment are only a few of the many issues that make it difficult for deep reinforcement learning (RL) agents to learn optimal policies. Unfortunately, the black-box nature of deep neural networks impedes the inclusion of domain experts for inspecting the model and revising suboptimal policies.To this end, we introduce Successive Concept Bottleneck Agents (SCoBots), that integrate consecutive concept bottleneck (CB) layers. In contrast to current CB models, SCoBots do not just represent concepts as properties of individual objects, but also as relations between objects which is crucial for many RL tasks. Our experimental results provide evidence of SCoBots' competitive performances, but also of their potential for domain experts to understand and regularize their behavior. Among other things, SCoBots enabled us to identify a previously unknown misalignment problem in the iconic video game, Pong, and resolve it.

Automatic optimization for tensor programs becomes increasingly important as we deploy deep learning in various environments, and efficient optimization relies on a rich search space and effective search. Most existing efforts adopt a search space which lacks the ability to efficiently enable domain experts to grow the search space. This paper introduces MetaSchedule, a domain-specific probabilistic programming language abstraction to construct a rich search space of tensor programs. Our abstraction allows domain experts to analyze the program, and easily propose stochastic choices in a modular way to compose program transformation accordingly. We also build an end-to-end learning-driven framework to find an optimized program for a given search space. Experimental results show that MetaSchedule can cover the search space used in the state-of-the-art tensor program optimization frameworks in a modular way. Additionally, it empowers domain experts to conveniently grow the search space and modularly enhance the system, which brings 48% speedup on end-to-end deep learning workloads.

However, there are only a few datasets that include concept-level meta-labels and most of these meta-labels are relevant for natural images that do not require domain expertise. Previous densely annotated datasets in medicine focused on meta-labels that are relevant to a single disease such as osteoarthritis or melanoma. In dermatology, skin disease is described using an established clinical lexicon that allow clinicians to describe physical exam findings to one another. To provide the first medical dataset densely annotated by domain experts to provide annotations useful across multiple disease processes, we developed SkinCon: a skin disease dataset densely annotated by dermatologists. SkinCon includes 3230 images from the Fitzpatrick 17k skin disease dataset densely annotated with 48 clinical concepts, 22 of which have at least 50 images representing the concept.

Understanding and distinguishing temporal patterns in time series data is essential for scientific discovery and decision-making. For example, in biomedical research, uncovering meaningful patterns in physiological signals can improve diagnosis, risk assessment, and patient outcomes. However, existing methods for time series pattern discovery face major challenges, including high computational complexity, limited interpretability, and difficulty in capturing meaningful temporal structures. To address these gaps, we introduce a novel learning framework that jointly trains two Transformer models using complementary time series representations: shapelet-based representations to capture localized temporal structures and traditional feature engineering to encode statistical properties. The learned shapelets serve as interpretable signatures that differentiate time series across classification labels. Additionally, we develop a visual analytics system -- SigTIme -- with coordinated views to facilitate exploration of time series signatures from multiple perspectives, aiding in useful insights generation. We quantitatively evaluate our learning framework on eight publicly available datasets and one proprietary clinical dataset. Additionally, we demonstrate the effectiveness of our system through two usage scenarios along with the domain experts: one involving public ECG data and the other focused on preterm labor analysis.

High-stakes decision domains are increasingly exploring the potential of Large Language Models (LLMs) for complex decision-making tasks. However, LLM deployment in real-world settings presents challenges in data security, evaluation of its capabilities outside controlled environments, and accountability attribution in the event of adversarial decisions. This paper proposes a framework for responsible deployment of LLM-based decision-support systems through active human involvement. It integrates interactive collaboration between human experts and developers through multiple iterations at the pre-deployment stage to assess the uncertain samples and judge the stability of the explanation provided by post-hoc XAI techniques. Local LLM deployment within organizations and decentralized technologies, such as Blockchain and IPFS, are proposed to create immutable records of LLM activities for automated auditing to enhance security and trace back accountability. It was tested on Bert-large-uncased, Mistral, and LLaMA 2 and 3 models to assess the capability to support responsible financial decisions on business lending.

Automated Scientific Discovery (ASD) systems can help automatically generate and run code-based experiments, but their capabilities are limited by the code they can reliably generate from parametric knowledge alone. As a result, current systems either mutate a small number of manually-crafted experiment examples, or operate solely from parametric knowledge, limiting quality and reach. We introduce CodeDistiller, a system that automatically distills large collections of scientific Github repositories into a vetted library of working domain-specific code examples, allowing ASD agents to expand their capabilities without manual effort. Using a combination of automatic and domain-expert evaluation on 250 materials science repositories, we find the best model is capable of producing functional examples for 74% of repositories, while our downstream evaluation shows an ASD agent augmented with a CodeDistiller generated library produces more accurate, complete, and scientifically sound experiments than an agent with only general materials-science code examples.

Molecule generation using generative AI is vital for drug discovery, yet class-specific datasets often contain fewer than 100 training examples. While fragment-based models handle limited data better than atom-based approaches, existing heuristic fragmentation limits diversity and misses key fragments. Additionally, model tuning typically requires slow, indirect collaboration between medicinal chemists and AI engineers. We introduce FRAGMENTA, an end-to-end framework for drug lead optimization comprising: 1) a novel generative model that reframes fragmentation as a "vocabulary selection" problem, using dynamic Q-learning to jointly optimize fragmentation and generation; and 2) an agentic AI system that refines objectives via conversational feedback from domain experts. This system removes the AI engineer from the loop and progressively learns domain knowledge to eventually automate tuning. In real-world cancer drug discovery experiments, FRAGMENTA's Human-Agent configuration identified nearly twice as many high-scoring molecules as baselines. Furthermore, the fully autonomous Agent-Agent system outperformed traditional Human-Human tuning, demonstrating the efficacy of agentic tuning in capturing expert intent.

Clustering is a challenging task particularly due to two impediments. The first problem is that clustering, in the absence of domain knowledge, is usually an under-specified task; the solution of choice may vary significantly between different intended applications.