Adversarially Balanced Representation for Continuous Treatment Effect Estimation

Individual treatment effect (ITE) estimation requires adjusting for the covariate shift between populations with different treatments, and deep representation learning has shown great promise in learning a balanced representation of covariates. However the existing methods mostly consider the scenario of binary treatments. In this paper, we consider the more practical and challenging scenario in which the treatment is a continuous variable (e.g. dosage of a medication), and we address the two main challenges of this setup. We propose the adversarial counterfactual regression network (ACFR) that adversarially minimizes the representation imbalance in terms of KL divergence, and also maintains the impact of the treatment value on the outcome prediction by leveraging an attention mechanism. Theoretically we demonstrate that ACFR objective function is grounded in an upper bound on counterfactual outcome prediction error. Our experimental evaluation on semi-synthetic datasets demonstrates the empirical superiority of ACFR over a range of state-of-the-art methods.

TacoGFN: Target Conditioned GFlowNet for Structure-Based Drug Design

We seek to automate the generation of drug-like compounds conditioned to specific protein pocket targets. Most current methods approximate the protein-molecule distribution of a finite dataset and, therefore struggle to generate molecules with significant binding improvement over the training dataset. We instead frame the pocket-conditioned molecular generation task as an RL problem and develop TacoGFN, a target conditional Generative Flow Network model. Our method is explicitly encouraged to generate molecules with desired properties as opposed to fitting on a pre-existing data distribution. To this end, we develop transformer-based docking score prediction to speed up docking score computation and propose TacoGFN to explore molecule space efficiently. Furthermore, we incorporate several rounds of active learning where generated samples are queried using a docking oracle to improve the docking score prediction. This approach allows us to accurately explore as much of the molecule landscape as we can afford computationally. Empirically, molecules generated using TacoGFN and its variants significantly outperform all baseline methods across every property (Docking score, QED, SA, Lipinski), while being orders of magnitude faster.

Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction

Recent advances in machine learning have enabled accurate prediction of chemical properties. However, supervised machine learning methods in this domain often suffer from the label scarcity problem, due to the expensive nature of labeling chemical property experimentally. This research modifies state-of-the-art molecule generation method - Junction Tree Variational Autoencoder (JT-VAE) to facilitate semi-supervised learning on chemical property prediction. Furthermore, we force some latent variables to take on consistent and interpretable purposes such as representing toxicity via this partial supervision. We leverage JT-VAE architecture to learn an interpretable representation optimal for tasks ranging from molecule property prediction to conditional molecule generation, using a partially labelled dataset.

Subgroup Discovery in Unstructured Data

Subgroup discovery is a descriptive and exploratory data mining technique to identify subgroups in a population that exhibit interesting behavior with respect to a variable of interest. Subgroup discovery has numerous applications in knowledge discovery and hypothesis generation, yet it remains inapplicable for unstructured, high-dimensional data such as images. This is because subgroup discovery algorithms rely on defining descriptive rules based on (attribute, value) pairs, however, in unstructured data, an attribute is not well defined. Even in cases where the notion of attribute intuitively exists in the data, such as a pixel in an image, due to the high dimensionality of the data, these attributes are not informative enough to be used in a rule. In this paper, we introduce the subgroup-aware variational autoencoder, a novel variational autoencoder that learns a representation of unstructured data which leads to subgroups with higher quality. Our experimental results demonstrate the effectiveness of the method at learning subgroups with high quality while supporting the interpretability of the concepts.

A Comprehensive Survey on Deep Clustering: Taxonomy, Challenges, and Future Directions

Clustering is a fundamental machine learning task which has been widely studied in the literature. Classic clustering methods follow the assumption that data are represented as features in a vectorized form through various representation learning techniques. As the data become increasingly complicated and complex, the shallow (traditional) clustering methods can no longer handle the high-dimensional data type. With the huge success of deep learning, especially the deep unsupervised learning, many representation learning techniques with deep architectures have been proposed in the past decade. Recently, the concept of Deep Clustering, i.e., jointly optimizing the representation learning and clustering, has been proposed and hence attracted growing attention in the community. Motivated by the tremendous success of deep learning in clustering, one of the most fundamental machine learning tasks, and the large number of recent advances in this direction, in this paper we conduct a comprehensive survey on deep clustering by proposing a new taxonomy of different state-of-the-art approaches. We summarize the essential components of deep clustering and categorize existing methods by the ways they design interactions between deep representation learning and clustering. Moreover, this survey also provides the popular benchmark datasets, evaluation metrics and open-source implementations to clearly illustrate various experimental settings. Last but not least, we discuss the practical applications of deep clustering and suggest challenging topics deserving further investigations as future directions.

Causal Inference from Small High-dimensional Datasets

Many methods have been proposed to estimate treatment effects with observational data. Often, the choice of the method considers the application's characteristics, such as type of treatment and outcome, confounding effect, and the complexity of the data. These methods implicitly assume that the sample size is large enough to train such models, especially the neural network-based estimators. What if this is not the case? In this work, we propose Causal-Batle, a methodology to estimate treatment effects in small high-dimensional datasets in the presence of another high-dimensional dataset in the same feature space. We adopt an approach that brings transfer learning techniques into causal inference. Our experiments show that such an approach helps to bring stability to neural network-based methods and improve the treatment effect estimates in small high-dimensional datasets.

M3E2: Multi-gate Mixture-of-experts for Multi-treatment Effect Estimation

This work proposes the M3E2, a multi-task learning neural network model to estimate the effect of multiple treatments. In contrast to existing methods, M3E2 is robust to multiple treatment effects applied simultaneously to the same unit, continuous and binary treatments, and many covariates. We compared M3E2 with three baselines in three synthetic benchmark datasets: two with multiple treatments and one with one treatment. Our analysis showed that our method has superior performance, making more assertive estimations of the true treatment effects. The code is available at github.com/raquelaoki/M3E2.

An Interactive Visualization Tool for Understanding Active Learning

Despite recent progress in artificial intelligence and machine learning, many state-of-the-art methods suffer from a lack of explainability and transparency. The ability to interpret the predictions made by machine learning models and accurately evaluate these models is crucially important. In this paper, we present an interactive visualization tool to elucidate the training process of active learning. This tool enables one to select a sample of interesting data points, view how their prediction values change at different querying stages, and thus better understand when and how active learning works. Additionally, users can utilize this tool to compare different active learning strategies simultaneously and inspect why some strategies outperform others in certain contexts. With some preliminary experiments, we demonstrate that our visualization panel has a great potential to be used in various active learning experiments and help users evaluate their models appropriately.

Combining Domain-Specific Meta-Learners in the Parameter Space for Cross-Domain Few-Shot Classification

The goal of few-shot classification is to learn a model that can classify novel classes using only a few training examples. Despite the promising results shown by existing meta-learning algorithms in solving the few-shot classification problem, there still remains an important challenge: how to generalize to unseen domains while meta-learning on multiple seen domains? In this paper, we propose an optimization-based meta-learning method, called Combining Domain-Specific Meta-Learners (CosML), that addresses the cross-domain few-shot classification problem. CosML first trains a set of meta-learners, one for each training domain, to learn prior knowledge (i.e., meta-parameters) specific to each domain. The domain-specific meta-learners are then combined in the \emph{parameter space}, by taking a weighted average of their meta-parameters, which is used as the initialization parameters of a task network that is quickly adapted to novel few-shot classification tasks in an unseen domain. Our experiments show that CosML outperforms a range of state-of-the-art methods and achieves strong cross-domain generalization ability.