This paper introduces a novel domain adaptation technique for time series data, called Mixing model Stiefel Adaptation (MSA), specifically addressing the challenge of limited labeled signals in the target dataset. Leveraging a domain-dependent mixing model and the optimal transport domain adaptation assumption, we exploit abundant unlabeled data in the target domain to ensure effective prediction by establishing pairwise correspondence with equivalent signal variances between domains. Theoretical foundations are laid for identifying crucial Stiefel matrices, essential for recovering underlying signal variances from a Riemannian representation of observed signal covariances. We propose an integrated cost function that simultaneously learns these matrices, pairwise domain relationships, and a predictor, classifier, or regressor, depending on the task. Applied to neuroscience problems, MSA outperforms recent methods in brain-age regression with task variations using magnetoencephalography (MEG) signals from the Cam-CAN dataset.

Speech foundation models (SFMs) have been benchmarked on many speech processing tasks, often achieving state-of-the-art performance with minimal adaptation. However, the SFM paradigm has been significantly less explored for applications of interest to the speech perception community. In this paper we present a systematic evaluation of 10 SFMs on one such application: Speech intelligibility prediction. We focus on the non-intrusive setup of the Clarity Prediction Challenge 2 (CPC2), where the task is to predict the percentage of words correctly perceived by hearing-impaired listeners from speech-in-noise recordings. We propose a simple method that learns a lightweight specialized prediction head on top of frozen SFMs to approach the problem. Our results reveal statistically significant differences in performance across SFMs. Our method resulted in the winning submission in the CPC2, demonstrating its promise for speech perception applications.

Discrete distribution clustering (D2C) was often solved by Wasserstein barycenter methods. These methods are under a common assumption that clusters can be well represented by barycenters, which may not hold in many real applications. In this work, we propose a simple yet effective framework based on spectral clustering and distribution affinity measures (e.g., maximum mean discrepancy and Wasserstein distance) for D2C. To improve the scalability, we propose to use linear optimal transport to construct affinity matrices efficiently on large datasets. We provide theoretical guarantees for the success of the proposed methods in clustering distributions. Experiments on synthetic and real data show that our methods outperform the baselines largely in terms of both clustering accuracy and computational efficiency.

Thin-layer chromatography (TLC) is a crucial technique in molecular polarity analysis. Despite its importance, the interpretability of predictive models for TLC, especially those driven by artificial intelligence, remains a challenge. Current approaches, utilizing either high-dimensional molecular fingerprints or domain-knowledge-driven feature engineering, often face a dilemma between expressiveness and interpretability. To bridge this gap, we introduce Unsupervised Hierarchical Symbolic Regression (UHiSR), combining hierarchical neural networks and symbolic regression. UHiSR automatically distills chemical-intuitive polarity indices, and discovers interpretable equations that link molecular structure to chromatographic behavior.

Dense-to-sparse gating mixture of experts (MoE) has recently become an effective alternative to a well-known sparse MoE. Rather than fixing the number of activated experts as in the latter model, which could limit the investigation of potential experts, the former model utilizes the temperature to control the softmax weight distribution and the sparsity of the MoE during training in order to stabilize the expert specialization. Nevertheless, while there are previous attempts to theoretically comprehend the sparse MoE, a comprehensive analysis of the dense-to-sparse gating MoE has remained elusive. Therefore, we aim to explore the impacts of the dense-to-sparse gate on the maximum likelihood estimation under the Gaussian MoE in this paper. We demonstrate that due to interactions between the temperature and other model parameters via some partial differential equations, the convergence rates of parameter estimations are slower than any polynomial rates, and could be as slow as $\mathcal{O}(1/\log(n))$, where $n$ denotes the sample size. To address this issue, we propose using a novel activation dense-to-sparse gate, which routes the output of a linear layer to an activation function before delivering them to the softmax function. By imposing linearly independence conditions on the activation function and its derivatives, we show that the parameter estimation rates are significantly improved to polynomial rates.

Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecule generation, integrating multiple properties such as synthetic score and gas permeability as condition constraints into diffusion models remains unexplored. We introduce multi-conditional diffusion guidance. The proposed Transformer-based denoising model has a condition encoder that learns the representations of numerical and categorical conditions. The denoising model, consisting of a structure encoder-decoder, is trained for denoising under the representation of conditions. The diffusion process becomes graph-dependent to accurately estimate graph-related noise in molecules, unlike the previous models that focus solely on the marginal distributions of atoms or bonds. We extensively validate our model for multi-conditional polymer and small molecule generation. Results demonstrate our superiority across metrics from distribution learning to condition control for molecular properties. An inverse polymer design task for gas separation with feedback from domain experts further demonstrates its practical utility.

This report summarizes all the MIA experiments (Membership Inference Attacks) of the Embedding Attack Project, including threat models, experimental setup, experimental results, findings and discussion. Current results cover the evaluation of two main MIA strategies (loss-based and embedding-based MIAs) on 6 AI models ranging from Computer Vision to Language Modelling. There are two ongoing experiments on MIA defense and neighborhood-comparison embedding attacks. These are ongoing projects. The current work on MIA and PIA can be summarized into six conclusions: (1) Amount of overfitting is directly proportional to model's vulnerability; (2) early embedding layers in the model are less susceptible to privacy leaks; (3) Deeper model layers contain more membership information; (4) Models are more vulnerable to MIA if both embeddings and corresponding training labels are compromised; (5) it is possible to use pseudo-labels to increase the MIA success; and (6) although MIA and PIA success rates are proportional, reducing the MIA does not necessarily reduce the PIA.

Consensus-based decentralized stochastic gradient descent (D-SGD) is a widely adopted algorithm for decentralized training of machine learning models across networked agents. A crucial part of D-SGD is the consensus-based model averaging, which heavily relies on information exchange and fusion among the nodes. Specifically, for consensus averaging over wireless networks, communication coordination is necessary to determine when and how a node can access the channel and transmit (or receive) information to (or from) its neighbors. In this work, we propose $\texttt{BASS}$, a broadcast-based subgraph sampling method designed to accelerate the convergence of D-SGD while considering the actual communication cost per iteration. $\texttt{BASS}$ creates a set of mixing matrix candidates that represent sparser subgraphs of the base topology. In each consensus iteration, one mixing matrix is sampled, leading to a specific scheduling decision that activates multiple collision-free subsets of nodes. The sampling occurs in a probabilistic manner, and the elements of the mixing matrices, along with their sampling probabilities, are jointly optimized. Simulation results demonstrate that $\texttt{BASS}$ enables faster convergence with fewer transmission slots compared to existing link-based scheduling methods. In conclusion, the inherent broadcasting nature of wireless channels offers intrinsic advantages in accelerating the convergence of decentralized optimization and learning.

Ensuring safe adoption of AI tools in healthcare hinges on access to sufficient data for training, testing and validation. In response to privacy concerns and regulatory requirements, using synthetic data has been suggested. Synthetic data is created by training a generator on real data to produce a dataset with similar statistical properties. Competing metrics with differing taxonomies for quality evaluation have been suggested, resulting in a complex landscape. Optimising quality entails balancing considerations that make the data fit for use, yet relevant dimensions are left out of existing frameworks. We performed a comprehensive literature review on the use of quality evaluation metrics on SD within the scope of tabular healthcare data and SD made using deep generative methods. Based on this and the collective team experiences, we developed a conceptual framework for quality assurance. The applicability was benchmarked against a practical case from the Dutch National Cancer Registry. We present a conceptual framework for quality assurance of SD for AI applications in healthcare that aligns diverging taxonomies, expands on common quality dimensions to include the dimensions of Fairness and Carbon footprint, and proposes stages necessary to support real-life applications. Building trust in synthetic data by increasing transparency and reducing the safety risk will accelerate the development and uptake of trustworthy AI tools for the benefit of patients. Despite the growing emphasis on algorithmic fairness and carbon footprint, these metrics were scarce in the literature review. The overwhelming focus was on statistical similarity using distance metrics while sequential logic detection was scarce. A consensus-backed framework that includes all relevant quality dimensions can provide assurance for safe and responsible real-life applications of SD.

Recently, interpretable machine learning has re-explored concept bottleneck models (CBM), comprising step-by-step prediction of the high-level concepts from the raw features and the target variable from the predicted concepts. A compelling advantage of this model class is the user's ability to intervene on the predicted concept values, affecting the model's downstream output. In this work, we introduce a method to perform such concept-based interventions on already-trained neural networks, which are not interpretable by design, given an annotated validation set. Furthermore, we formalise the model's intervenability as a measure of the effectiveness of concept-based interventions and leverage this definition to fine-tune black-box models. Empirically, we explore the intervenability of black-box classifiers on synthetic tabular and natural image benchmarks. We demonstrate that fine-tuning improves intervention effectiveness and often yields better-calibrated predictions. To showcase the practical utility of the proposed techniques, we apply them to deep chest X-ray classifiers and show that fine-tuned black boxes can be as intervenable and more performant than CBMs.