Structure-based molecular ML (SBML) models can be highly sensitive to input geometries and give predictions with large variance. We present an approach to mitigate the challenge of selecting conformations for such models by generating conformers that explicitly minimize predictive uncertainty. To achieve this, we compute estimates of aleatoric and epistemic uncertainties that are differentiable w.r.t. latent posteriors. We then iteratively sample new latents in the direction of lower uncertainty by gradient descent. As we train our predictive models jointly with a conformer decoder, the new latent embeddings can be mapped to their corresponding inputs, which we call \textit{MoleCLUEs}, or (molecular) counterfactual latent uncertainty explanations \citep{antoran2020getting}. We assess our algorithm for the task of predicting drug properties from 3D structure with maximum confidence. We additionally analyze the structure trajectories obtained from conformer optimizations, which provide insight into the sources of uncertainty in SBML.

Drug synergy, characterized by the amplified combined effect of multiple drugs, is critically important for optimizing therapeutic outcomes. Limited data on drug synergy, arising from the vast number of possible drug combinations and testing costs, motivate the need for predictive methods. In this work, we introduce CongFu, a novel Conditional Graph Fusion Layer, designed to predict drug synergy. CongFu employs an attention mechanism and a bottleneck to extract local graph contexts and conditionally fuse graph data within a global context. Its modular architecture enables flexible replacement of layer modules, including readouts and graph encoders, facilitating customization for diverse applications. To evaluate the performance of CongFu, we conduct comprehensive experiments on four datasets, encompassing three distinct setups for drug synergy prediction. CongFu achieves state-of-the-art results on 11 out of 12 benchmark datasets, demonstrating its ability to capture intricate patterns of drug synergy. Through ablation studies, we validate the significance of individual layer components, affirming their contributions to overall predictive performance. Finally, we propose an explainability strategy for elucidating the effect of drugs on genes. By addressing the challenge of predicting drug synergy in untested drug pairs and utilizing our proposed explainability approach, CongFu opens new avenues for optimizing drug combinations and advancing personalized medicine.

Textual data from financial filings, e.g., the Management's Discussion \& Analysis (MDA) section in Form 10-K, has been used to improve the prediction accuracy of bankruptcy models. In practice, however, we cannot obtain the MDA section for all public companies. The two main reasons for the lack of MDA are: (i) not all companies are obliged to submit the MDA and (ii) technical problems arise when crawling and scrapping the MDA section. This research introduces for the first time, to the best of our knowledge, the concept of multimodal learning in bankruptcy prediction models to solve the problem that for some companies we are unable to obtain the MDA text. We use the Conditional Multimodal Discriminative (CMMD) model to learn multimodal representations that embed information from accounting, market, and textual modalities. The CMMD model needs a sample with all data modalities for model training. At test time, the CMMD model only needs access to accounting and market modalities to generate multimodal representations, which are further used to make bankruptcy predictions. This fact makes the use of bankruptcy prediction models using textual data realistic and possible, since accounting and market data are available for all companies unlike textual data. The empirical results in this research show that the classification performance of our proposed methodology is superior compared to that of a large number of traditional classifier models. We also show that our proposed methodology solves the limitation of previous bankruptcy models using textual data, as they can only make predictions for a small proportion of companies.

Gaussian processes are frequently deployed as part of larger machine learning and decision-making systems, for instance in geospatial modeling, Bayesian optimization, or in latent Gaussian models. Within a system, the Gaussian process model needs to perform in a stable and reliable manner to ensure it interacts correctly with other parts of the system. In this work, we study the numerical stability of scalable sparse approximations based on inducing points. To do so, we first review numerical stability, and illustrate typical situations in which Gaussian process models can be unstable. Building on stability theory originally developed in the interpolation literature, we derive sufficient and in certain cases necessary conditions on the inducing points for the computations performed to be numerically stable. For low-dimensional tasks such as geospatial modeling, we propose an automated method for computing inducing points satisfying these conditions. This is done via a modification of the cover tree data structure, which is of independent interest. We additionally propose an alternative sparse approximation for regression with a Gaussian likelihood which trades off a small amount of performance to further improve stability. We provide illustrative examples showing the relationship between stability of calculations and predictive performance of inducing point methods on spatial tasks.

We suggest a novel procedure for online change point detection. Our approach expands an idea of maximizing a discrepancy measure between points from pre-change and post-change distributions. This leads to a flexible procedure suitable for both parametric and nonparametric scenarios. We prove non-asymptotic bounds on the average running length of the procedure and its expected detection delay. The efficiency of the algorithm is illustrated with numerical experiments on synthetic and real-world data sets.

Agonism plays a vital role in democratic dialogue by fostering diverse perspectives and robust discussions. Within the realm of online conflict there is another type: hateful antagonism, which undermines constructive dialogue. Detecting conflict online is central to platform moderation and monetization. It is also vital for democratic dialogue, but only when it takes the form of agonism. To model these two types of conflict, we collected Twitter conversations related to trending controversial topics. We introduce a comprehensive annotation schema for labelling different dimensions of conflict in the conversations, such as the source of conflict, the target, and the rhetorical strategies deployed. Using this schema, we annotated approximately 4,000 conversations with multiple labels. We then trained both logistic regression and transformer-based models on the dataset, incorporating context from the conversation, including the number of participants and the structure of the interactions. Results show that contextual labels are helpful in identifying conflict and make the models robust to variations in topic. Our research contributes a conceptualization of different dimensions of conflict, a richly annotated dataset, and promising results that can contribute to content moderation.

Supervised learning models have been used in various domains such as lending, college admission, face recognition, natural language processing, etc. However, they may inherit pre-existing biases from training data and exhibit discrimination against protected social groups. Various fairness notions have been proposed to address unfairness issues. In this work, we focus on Equalized Loss (EL), a fairness notion that requires the expected loss to be (approximately) equalized across different groups. Imposing EL on the learning process leads to a non-convex optimization problem even if the loss function is convex, and the existing fair learning algorithms cannot properly be adopted to find the fair predictor under the EL constraint. This paper introduces an algorithm that can leverage off-the-shelf convex programming tools (e.g., CVXPY) to efficiently find the global optimum of this non-convex optimization. In particular, we propose the ELminimizer algorithm, which finds the optimal fair predictor under EL by reducing the non-convex optimization to a sequence of convex optimization problems. We theoretically prove that our algorithm finds the global optimal solution under certain conditions. Then, we support our theoretical results through several empirical studies.

In this study, we delve into the dynamic landscape of machine learning research evolution. Initially, through the utilization of Latent Dirichlet Allocation, we discern pivotal themes and fundamental concepts that have emerged within the realm of machine learning. Subsequently, we undertake a comprehensive analysis to track the evolutionary trajectories of these identified themes. To quantify the novelty and divergence of research contributions, we employ the Kullback-Leibler Divergence metric. This statistical measure serves as a proxy for ``surprise'', indicating the extent of differentiation between the content of academic papers and the subsequent developments in research. By amalgamating these insights, we gain the ability to ascertain the pivotal roles played by prominent researchers and the significance of specific academic venues (periodicals and conferences) within the machine learning domain.

The development of various sensing technologies is improving measurements of stress and the well-being of individuals. Although progress has been made with single signal modalities like wearables and facial emotion recognition, integrating multiple modalities provides a more comprehensive understanding of stress, given that stress manifests differently across different people. Multi-modal learning aims to capitalize on the strength of each modality rather than relying on a single signal. Given the complexity of processing and integrating high-dimensional data from limited subjects, more research is needed. Numerous research efforts have been focused on fusing stress and emotion signals at an early stage, e.g., feature-level fusion using basic machine learning methods and 1D-CNN Methods. This paper proposes a multi-modal learning approach for stress detection that integrates facial landmarks and biometric signals. We test this multi-modal integration with various early-fusion and late-fusion techniques to integrate the 1D-CNN model from biometric signals and 2-D CNN using facial landmarks. We evaluate these architectures using a rigorous test of models' generalizability using the leave-one-subject-out mechanism, i.e., all samples related to a single subject are left out to train the model. Our findings show that late-fusion achieved 94.39\% accuracy, and early-fusion surpassed it with a 98.38\% accuracy rate. This research contributes valuable insights into enhancing stress detection through a multi-modal approach. The proposed research offers important knowledge in improving stress detection using a multi-modal approach.

Identifying and utilising various biomarkers for tracking Alzheimer's disease (AD) progression have received many recent attentions and enable helping clinicians make the prompt decisions. Traditional progression models focus on extracting morphological biomarkers in regions of interest (ROIs) from MRI/PET images, such as regional average cortical thickness and regional volume. They are effective but ignore the relationships between brain ROIs over time, which would lead to synergistic deterioration. For exploring the synergistic deteriorating relationship between these biomarkers, in this paper, we propose a novel spatio-temporal similarity measure based multi-task learning approach for effectively predicting AD progression and sensitively capturing the critical relationships between biomarkers. Specifically, we firstly define a temporal measure for estimating the magnitude and velocity of biomarker change over time, which indicate a changing trend(temporal). Converting this trend into the vector, we then compare this variability between biomarkers in a unified vector space(spatial). The experimental results show that compared with directly ROI based learning, our proposed method is more effective in predicting disease progression. Our method also enables performing longitudinal stability selection to identify the changing relationships between biomarkers, which play a key role in disease progression. We prove that the synergistic deteriorating biomarkers between cortical volumes or surface areas have a significant effect on the cognitive prediction.