Kenney Ng

Parthasarathy Suryanarayanan, Yunguang Qiu, Shreyans Sethi et al. · ibm-research

Quality molecular representations are key to foundation model development in bio-medical research. Previous efforts have typically focused on a single representation or molecular view, which may have strengths or weaknesses on a given task. We develop Multi-view Molecular Embedding with Late Fusion (MMELON), an approach that integrates graph, image and text views in a foundation model setting and may be readily extended to additional representations. Single-view foundation models are each pre-trained on a dataset of up to 200M molecules. The multi-view model performs robustly, matching the performance of the highest-ranked single-view. It is validated on over 120 tasks, including molecular solubility, ADME properties, and activity against G Protein-Coupled receptors (GPCRs). We identify 33 GPCRs that are related to Alzheimer's disease and employ the multi-view model to select strong binders from a compound screen. Predictions are validated through structure-based modeling and identification of key binding motifs.

Meet P. Vadera, Soumya Ghosh, Kenney Ng et al.

Bayesian decision theory provides an elegant framework for acting optimally under uncertainty when tractable posterior distributions are available. Modern Bayesian models, however, typically involve intractable posteriors that are approximated with, potentially crude, surrogates. This difficulty has engendered loss-calibrated techniques that aim to learn posterior approximations that favor high-utility decisions. In this paper, focusing on Bayesian neural networks, we develop methods for correcting approximate posterior predictive distributions encouraging them to prefer high-utility decisions. In contrast to previous work, our approach is agnostic to the choice of the approximate inference algorithm, allows for efficient test time decision making through amortization, and empirically produces higher quality decisions. We demonstrate the effectiveness of our approach through controlled experiments spanning a diversity of tasks and datasets.

Prithwish Chakraborty, James Codella, Piyush Madan et al.

Deep learning architectures have an extremely high-capacity for modeling complex data in a wide variety of domains. However, these architectures have been limited in their ability to support complex prediction problems using insurance claims data, such as readmission at 30 days, mainly due to data sparsity issue. Consequently, classical machine learning methods, especially those that embed domain knowledge in handcrafted features, are often on par with, and sometimes outperform, deep learning approaches. In this paper, we illustrate how the potential of deep learning can be achieved by blending domain knowledge within deep learning architectures to predict adverse events at hospital discharge, including readmissions. More specifically, we introduce a learning architecture that fuses a representation of patient data computed by a self-attention based recurrent neural network, with clinically relevant features. We conduct extensive experiments on a large claims dataset and show that the blended method outperforms the standard machine learning approaches.

Bum Chul Kwon, Peter Achenbach, Jessica L. Dunne et al.

Analyzing disease progression patterns can provide useful insights into the disease processes of many chronic conditions. These analyses may help inform recruitment for prevention trials or the development and personalization of treatments for those affected. We learn disease progression patterns using Hidden Markov Models (HMM) and distill them into distinct trajectories using visualization methods. We apply it to the domain of Type 1 Diabetes (T1D) using large longitudinal observational data from the T1DI study group. Our method discovers distinct disease progression trajectories that corroborate with recently published findings. In this paper, we describe the iterative process of developing the model. These methods may also be applied to other chronic conditions that evolve over time.

Yiqin Yu, Xu Min, Shiwan Zhao et al.

In real world applications like healthcare, it is usually difficult to build a machine learning prediction model that works universally well across different institutions. At the same time, the available model is often proprietary, i.e., neither the model parameter nor the data set used for model training is accessible. In consequence, leveraging the knowledge hidden in the available model (aka. the hypothesis) and adapting it to a local data set becomes extremely challenging. Motivated by this situation, in this paper we aim to address such a specific case within the hypothesis transfer learning framework, in which 1) the source hypothesis is a black-box model and 2) the source domain data is unavailable. In particular, we introduce a novel algorithm called dynamic knowledge distillation for hypothesis transfer learning (dkdHTL). In this method, we use knowledge distillation with instance-wise weighting mechanism to adaptively transfer the "dark" knowledge from the source hypothesis to the target domain.The weighting coefficients of the distillation loss and the standard loss are determined by the consistency between the predicted probability of the source hypothesis and the target ground-truth label.Empirical results on both transfer learning benchmark datasets and a healthcare dataset demonstrate the effectiveness of our method.

Bum Chul Kwon, Vibha Anand, Kristen A Severson et al.

Clinical researchers use disease progression models to understand patient status and characterize progression patterns from longitudinal health records. One approach for disease progression modeling is to describe patient status using a small number of states that represent distinctive distributions over a set of observed measures. Hidden Markov models (HMMs) and its variants are a class of models that both discover these states and make inferences of health states for patients. Despite the advantages of using the algorithms for discovering interesting patterns, it still remains challenging for medical experts to interpret model outputs, understand complex modeling parameters, and clinically make sense of the patterns. To tackle these problems, we conducted a design study with clinical scientists, statisticians, and visualization experts, with the goal to investigate disease progression pathways of chronic diseases, namely type 1 diabetes (T1D), Huntington's disease, Parkinson's disease, and chronic obstructive pulmonary disease (COPD). As a result, we introduce DPVis which seamlessly integrates model parameters and outcomes of HMMs into interpretable and interactive visualizations. In this study, we demonstrate that DPVis is successful in evaluating disease progression models, visually summarizing disease states, interactively exploring disease progression patterns, and building, analyzing, and comparing clinically relevant patient subgroups.

Kristen Severson, Soumya Ghosh, Kenney Ng

In unsupervised learning, dimensionality reduction is an important tool for data exploration and visualization. Because these aims are typically open-ended, it can be useful to frame the problem as looking for patterns that are enriched in one dataset relative to another. These pairs of datasets occur commonly, for instance a population of interest vs. control or signal vs. signal free recordings.However, there are few methods that work on sets of data as opposed to data points or sequences. Here, we present a probabilistic model for dimensionality reduction to discover signal that is enriched in the target dataset relative to the background dataset. The data in these sets do not need to be paired or grouped beyond set membership. By using a probabilistic model where some structure is shared amongst the two datasets and some is unique to the target dataset, we are able to recover interesting structure in the latent space of the target dataset. The method also has the advantages of a probabilistic model, namely that it allows for the incorporation of prior information, handles missing data, and can be generalized to different distributional assumptions. We describe several possible variations of the model and demonstrate the application of the technique to de-noising, feature selection, and subgroup discovery settings.

Bin Liu, Ying Li, Soumya Ghosh et al.

Type 2 diabetes mellitus (T2DM) is a chronic disease that often results in multiple complications. Risk prediction and profiling of T2DM complications is critical for healthcare professionals to design personalized treatment plans for patients in diabetes care for improved outcomes. In this paper, we study the risk of developing complications after the initial T2DM diagnosis from longitudinal patient records. We propose a novel multi-task learning approach to simultaneously model multiple complications where each task corresponds to the risk modeling of one complication. Specifically, the proposed method strategically captures the relationships (1) between the risks of multiple T2DM complications, (2) between the different risk factors, and (3) between the risk factor selection patterns. The method uses coefficient shrinkage to identify an informative subset of risk factors from high-dimensional data, and uses a hierarchical Bayesian framework to allow domain knowledge to be incorporated as priors. The proposed method is favorable for healthcare applications because in additional to improved prediction performance, relationships among the different risks and risk factors are also identified. Extensive experimental results on a large electronic medical claims database show that the proposed method outperforms state-of-the-art models by a significant margin. Furthermore, we show that the risk associations learned and the risk factors identified lead to meaningful clinical insights.