Learning expressive stochastic policies instead of deterministic ones has been proposed to achieve better stability, sample complexity, and robustness. Notably, in Maximum Entropy Reinforcement Learning (MaxEnt RL), the policy is modeled as an expressive Energy-Based Model (EBM) over the Q-values. However, this formulation requires the estimation of the entropy of such EBMs, which is an open problem. To address this, previous MaxEnt RL methods either implicitly estimate the entropy, resulting in high computational complexity and variance (SQL), or follow a variational inference procedure that fits simplified actor distributions (e.g., Gaussian) for tractability (SAC). We propose Stein Soft Actor-Critic (S$^2$AC), a MaxEnt RL algorithm that learns expressive policies without compromising efficiency. Specifically, S$^2$AC uses parameterized Stein Variational Gradient Descent (SVGD) as the underlying policy. We derive a closed-form expression of the entropy of such policies. Our formula is computationally efficient and only depends on first-order derivatives and vector products. Empirical results show that S$^2$AC yields more optimal solutions to the MaxEnt objective than SQL and SAC in the multi-goal environment, and outperforms SAC and SQL on the MuJoCo benchmark. Our code is available at: https://github.com/SafaMessaoud/S2AC-Energy-Based-RL-with-Stein-Soft-Actor-Critic

Prediction models can improve efficiency by automating decisions such as the approval of loan applications. However, they may inherit bias against protected groups from the data they are trained on. This paper adds counterfactual (simulated) ethnic bias to real data on mortgage application decisions, and shows that this bias is replicated by a machine learning model (XGBoost) even when ethnicity is not used as a predictive variable. Next, several other de-biasing methods are compared: averaging over prohibited variables, taking the most favorable prediction over prohibited variables (a novel method), and jointly minimizing errors as well as the association between predictions and prohibited variables. De-biasing can recover some of the original decisions, but the results are sensitive to whether the bias is effected through a proxy.

To address the shortcomings of real-world datasets, robust learning algorithms have been designed to overcome arbitrary and indiscriminate data corruption. However, practical processes of gathering data may lead to patterns of data corruption that are localized to specific partitions of the training dataset. Motivated by critical applications where the learned model is deployed to make predictions about people from a rich collection of overlapping subpopulations, we initiate the study of multigroup robust algorithms whose robustness guarantees for each subpopulation only degrade with the amount of data corruption inside that subpopulation. When the data corruption is not distributed uniformly over subpopulations, our algorithms provide more meaningful robustness guarantees than standard guarantees that are oblivious to how the data corruption and the affected subpopulations are related. Our techniques establish a new connection between multigroup fairness and robustness.

In this project, we have explored machine learning approaches for predicting hearing loss thresholds on the brain's gray matter 3D images. We have solved the problem statement in two phases. In the first phase, we used a 3D CNN model to reduce high-dimensional input into latent space and decode it into an original image to represent the input in rich feature space. In the second phase, we utilized this model to reduce input into rich features and used these features to train standard machine learning models for predicting hearing thresholds. We have experimented with autoencoders and variational autoencoders in the first phase for dimensionality reduction and explored random forest, XGBoost and multi-layer perceptron for regressing the thresholds. We split the given data set into training and testing sets and achieved an 8.80 range and 22.57 range for PT500 and PT4000 on the test set, respectively. We got the lowest RMSE using multi-layer perceptron among the other models. Our approach leverages the unique capabilities of VAEs to capture complex, non-linear relationships within high-dimensional neuroimaging data. We rigorously evaluated the models using various metrics, focusing on the root mean squared error (RMSE). The results highlight the efficacy of the multi-layer neural network model, which outperformed other techniques in terms of accuracy. This project advances the application of data mining in medical diagnostics and enhances our understanding of age-related hearing loss through innovative machine-learning frameworks.

Breast cancer, the second most prevalent cancer among women worldwide, necessitates the exploration of novel therapeutic approaches. To target the four subgroups of breast cancer "hormone receptor-positive and HER2-negative, hormone receptor-positive and HER2-positive, hormone receptor-negative and HER2-positive, and hormone receptor-negative and HER2-negative" it is crucial to inhibit specific targets such as EGFR, HER2, ER, NF-kB, and PR. In this study, we evaluated various methods for binary and multiclass classification. Among them, the GA-SVM-SVM:GA-SVM-SVM model was selected with an accuracy of 0.74, an F1-score of 0.73, and an AUC of 0.94 for virtual screening of ligands from the BindingDB database. This model successfully identified 4454, 803, 438, and 378 ligands with over 90% precision in both active/inactive and target prediction for the classes of EGFR+HER2, ER, NF-kB, and PR, respectively, from the BindingDB database. Based on to the selected ligands, we created a dendrogram that categorizes different ligands based on their targets. This dendrogram aims to facilitate the exploration of chemical space for various therapeutic targets. Ligands that surpassed a 90% threshold in the product of activity probability and correct target selection probability were chosen for further investigation using molecular docking. The binding energy range for these ligands against their respective targets was calculated to be between -15 and -5 kcal/mol. Finally, based on general and common rules in medicinal chemistry, we selected 2, 3, 3, and 8 new ligands with high priority for further studies in the EGFR+HER2, ER, NF-kB, and PR classes, respectively.

This is especially true in environmental sciences that are rapidly transitioning from being data-poor to data-rich, e.g., with the ever-increasing volumes of environmental data being collected by Earth observing satellites, in-situ sensors, and those generated by model simulations (e.g., climate model runs [113]). Similar to how recent developments in ML has transformed how we interact with the information on the Internet, it is befitting to ask how ML advances can enable Earth system scientists to transform a fundamental goal in science, which is to build better models of physical, biological, and environmental systems. The conventional approach for modeling relationships between input drivers and response variables is to use process-based models rooted in scientific equations. Despite their ability to leverage the mechanistic understanding of scientific phenomena, process-based models suffer from several shortcomings limiting their adoption in complex real-world settings, e.g., due to imperfections in model formulations (or modeling bias), incorrect choices of parameter values in equations, and high computational costs in running high-fidelity simulations. In response to these challenges, ML methods offer a promising alternative to capture statistical relationships between inputs and outputs directly from data. However, "black-box" ML models, that solely rely on the supervision contained in data, show limited generalizability in scientific problems, especially when applied to out-of-distribution data. One of the reasons for this lack of generalizability is the limited scale of data in scientific disciplines in contrast to mainstream applications of AI and ML where large-scale datasets in computer vision and natural language modeling have been instrumental in the success of state-of-the-art AI/ML models. Another fundamental deficiency in black-box ML models is their tendency to produce results that are inconsistent with existing scientific theories and their inability to provide a mechanistic understanding of discovered patterns and relationships from data, limiting their usefulness in science.

Transferability estimation has emerged as an important problem in transfer learning. A transferability estimation method takes as inputs a set of pre-trained models and decides which pre-trained model can deliver the best transfer learning performance. Existing methods tackle this problem by analyzing the output of the pre-trained model or by comparing the pre-trained model with a probe model trained on the target dataset. However, neither is sufficient to provide reliable and efficient transferability estimations. In this paper, we present a novel perspective and introduce Kite, as a Kernel-based Improved Transferability Estimation method. Kite is based on the key observations that the separability of the pre-trained features and the similarity of the pre-trained features to random features are two important factors for estimating transferability. Inspired by kernel methods, Kite adopts centered kernel alignment as an effective way to assess feature separability and feature similarity. Kite is easy to interpret, fast to compute, and robust to the target dataset size. We evaluate the performance of Kite on a recently introduced large-scale model selection benchmark. The benchmark contains 8 source dataset, 6 target datasets and 4 architectures with a total of 32 pre-trained models. Extensive results show that Kite outperforms existing methods by a large margin for transferability estimation.

Relational database management systems (RDBMS) are widely used for the storage and retrieval of structured data. To derive insights beyond statistical aggregation, we typically have to extract specific subdatasets from the database using conventional database operations, and then apply deep neural networks (DNN) training and inference on these respective subdatasets in a separate machine learning system. The process can be prohibitively expensive, especially when there are a combinatorial number of subdatasets extracted for different analytical purposes. This calls for efficient in-database support of advanced analytical methods In this paper, we introduce LEADS, a novel SQL-aware dynamic model slicing technique to customize models for subdatasets specified by SQL queries. LEADS improves the predictive modeling of structured data via the mixture of experts (MoE) technique and maintains inference efficiency by a SQL-aware gating network. At the core of LEADS is the construction of a general model with multiple expert sub-models via MoE trained over the entire database. This SQL-aware MoE technique scales up the modeling capacity, enhances effectiveness, and preserves efficiency by activating only necessary experts via the gating network during inference. Additionally, we introduce two regularization terms during the training process of LEADS to strike a balance between effectiveness and efficiency. We also design and build an in-database inference system, called INDICES, to support end-to-end advanced structured data analytics by non-intrusively incorporating LEADS onto PostgreSQL. Our extensive experiments on real-world datasets demonstrate that LEADS consistently outperforms baseline models, and INDICES delivers effective in-database analytics with a considerable reduction in inference latency compared to traditional solutions.

The use of automatic short answer grading (ASAG) models may help alleviate the time burden of grading while encouraging educators to frequently incorporate open-ended items in their curriculum. However, current state-of-the-art ASAG models are large neural networks (NN) often described as "black box", providing no explanation for which characteristics of an input are important for the produced output. This inexplicable nature can be frustrating to teachers and students when trying to interpret, or learn from an automatically-generated grade. To create a powerful yet intelligible ASAG model, we experiment with a type of model called a Neural Additive Model that combines the performance of a NN with the explainability of an additive model. We use a Knowledge Integration (KI) framework from the learning sciences to guide feature engineering to create inputs that reflect whether a student includes certain ideas in their response. We hypothesize that indicating the inclusion (or exclusion) of predefined ideas as features will be sufficient for the NAM to have good predictive power and interpretability, as this may guide a human scorer using a KI rubric. We compare the performance of the NAM with another explainable model, logistic regression, using the same features, and to a non-explainable neural model, DeBERTa, that does not require feature engineering.

The rapid progress of research aimed at interpreting the inner workings of advanced language models has highlighted a need for contextualizing the insights gained from years of work in this area. This primer provides a concise technical introduction to the current techniques used to interpret the inner workings of Transformer-based language models, focusing on the generative decoder-only architecture. We conclude by presenting a comprehensive overview of the known internal mechanisms implemented by these models, uncovering connections across popular approaches and active research directions in this area.