Inductive Biases for Deep Learning of Higher-Level Cognition

A fascinating hypothesis is that human and animal intelligence could be explained by a few principles (rather than an encyclopedic list of heuristics). If that hypothesis was correct, we could more easily both understand our own intelligence and build intelligent machines. Just like in physics, the principles themselves would not be sufficient to predict the behavior of complex systems like brains, and substantial computation might be needed to simulate human-like intelligence. This hypothesis would suggest that studying the kind of inductive biases that humans and animals exploit could help both clarify these principles and provide inspiration for AI research and neuroscience theories. Deep learning already exploits several key inductive biases, and this work considers a larger list, focusing on those which concern mostly higher-level and sequential conscious processing. The objective of clarifying these particular principles is that they could potentially help us build AI systems benefiting from humans' abilities in terms of flexible out-of-distribution and systematic generalization, which is currently an area where a large gap exists between state-of-the-art machine learning and human intelligence.

RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design

De novo molecule generation often results in chemically unfeasible molecules. A natural idea to mitigate this problem is to bias the search process towards more easily synthesizable molecules using a proxy for synthetic accessibility. However, using currently available proxies still results in highly unrealistic compounds. We investigate the feasibility of training deep graph neural networks to approximate the outputs of a retrosynthesis planning software, and their use to bias the search process. We evaluate our method on a benchmark involving searching for drug-like molecules with antibiotic properties. Compared to enumerating over five million existing molecules from the ZINC database, our approach finds molecules predicted to be more likely to be antibiotics while maintaining good drug-like properties and being easily synthesizable. Importantly, our deep neural network can successfully filter out hard to synthesize molecules while achieving a $10^5$ times speed-up over using the retrosynthesis planning software.

Gradient Starvation: A Learning Proclivity in Neural Networks

We identify and formalize a fundamental gradient descent phenomenon resulting in a learning proclivity in over-parameterized neural networks. Gradient Starvation arises when cross-entropy loss is minimized by capturing only a subset of features relevant for the task, despite the presence of other predictive features that fail to be discovered. This work provides a theoretical explanation for the emergence of such feature imbalance in neural networks. Using tools from Dynamical Systems theory, we identify simple properties of learning dynamics during gradient descent that lead to this imbalance, and prove that such a situation can be expected given certain statistical structure in training data. Based on our proposed formalism, we develop guarantees for a novel regularization method aimed at decoupling feature learning dynamics, improving accuracy and robustness in cases hindered by gradient starvation. We illustrate our findings with simple and real-world out-of-distribution (OOD) generalization experiments.

COVI-AgentSim: an Agent-based Model for Evaluating Methods of Digital Contact Tracing

The rapid global spread of COVID-19 has led to an unprecedented demand for effective methods to mitigate the spread of the disease, and various digital contact tracing (DCT) methods have emerged as a component of the solution. In order to make informed public health choices, there is a need for tools which allow evaluation and comparison of DCT methods. We introduce an agent-based compartmental simulator we call COVI-AgentSim, integrating detailed consideration of virology, disease progression, social contact networks, and mobility patterns, based on parameters derived from empirical research. We verify by comparing to real data that COVI-AgentSim is able to reproduce realistic COVID-19 spread dynamics, and perform a sensitivity analysis to verify that the relative performance of contact tracing methods are consistent across a range of settings. We use COVI-AgentSim to perform cost-benefit analyses comparing no DCT to: 1) standard binary contact tracing (BCT) that assigns binary recommendations based on binary test results; and 2) a rule-based method for feature-based contact tracing (FCT) that assigns a graded level of recommendation based on diverse individual features. We find all DCT methods consistently reduce the spread of the disease, and that the advantage of FCT over BCT is maintained over a wide range of adoption rates. Feature-based methods of contact tracing avert more disability-adjusted life years (DALYs) per socioeconomic cost (measured by productive hours lost). Our results suggest any DCT method can help save lives, support re-opening of economies, and prevent second-wave outbreaks, and that FCT methods are a promising direction for enriching BCT using self-reported symptoms, yielding earlier warning signals and a significantly reduced spread of the virus per socioeconomic cost.

Predicting Infectiousness for Proactive Contact Tracing

The COVID-19 pandemic has spread rapidly worldwide, overwhelming manual contact tracing in many countries and resulting in widespread lockdowns for emergency containment. Large-scale digital contact tracing (DCT) has emerged as a potential solution to resume economic and social activity while minimizing spread of the virus. Various DCT methods have been proposed, each making trade-offs between privacy, mobility restrictions, and public health. The most common approach, binary contact tracing (BCT), models infection as a binary event, informed only by an individual's test results, with corresponding binary recommendations that either all or none of the individual's contacts quarantine. BCT ignores the inherent uncertainty in contacts and the infection process, which could be used to tailor messaging to high-risk individuals, and prompt proactive testing or earlier warnings. It also does not make use of observations such as symptoms or pre-existing medical conditions, which could be used to make more accurate infectiousness predictions. In this paper, we use a recently-proposed COVID-19 epidemiological simulator to develop and test methods that can be deployed to a smartphone to locally and proactively predict an individual's infectiousness (risk of infecting others) based on their contact history and other information, while respecting strong privacy constraints. Predictions are used to provide personalized recommendations to the individual via an app, as well as to send anonymized messages to the individual's contacts, who use this information to better predict their own infectiousness, an approach we call proactive contact tracing (PCT). We find a deep-learning based PCT method which improves over BCT for equivalent average mobility, suggesting PCT could help in safe re-opening and second-wave prevention.

NU-GAN: High resolution neural upsampling with GAN

In this paper, we propose NU-GAN, a new method for resampling audio from lower to higher sampling rates (upsampling). Audio upsampling is an important problem since productionizing generative speech technology requires operating at high sampling rates. Such applications use audio at a resolution of 44.1 kHz or 48 kHz, whereas current speech synthesis methods are equipped to handle a maximum of 24 kHz resolution. NU-GAN takes a leap towards solving audio upsampling as a separate component in the text-to-speech (TTS) pipeline by leveraging techniques for audio generation using GANs. ABX preference tests indicate that our NU-GAN resampler is capable of resampling 22 kHz to 44.1 kHz audio that is distinguishable from original audio only 7.4% higher than random chance for single speaker dataset, and 10.8% higher than chance for multi-speaker dataset.

Cross-Modal Information Maximization for Medical Imaging: CMIM

In hospitals, data are siloed to specific information systems that make the same information available under different modalities such as the different medical imaging exams the patient undergoes (CT scans, MRI, PET, Ultrasound, etc.) and their associated radiology reports. This offers unique opportunities to obtain and use at train-time those multiple views of the same information that might not always be available at test-time. In this paper, we propose an innovative framework that makes the most of available data by learning good representations of a multi-modal input that are resilient to modality dropping at test-time, using recent advances in mutual information maximization. By maximizing cross-modal information at train time, we are able to outperform several state-of-the-art baselines in two different settings, medical image classification, and segmentation. In particular, our method is shown to have a strong impact on the inference-time performance of weaker modalities.

Neural Function Modules with Sparse Arguments: A Dynamic Approach to Integrating Information across Layers

Feed-forward neural networks consist of a sequence of layers, in which each layer performs some processing on the information from the previous layer. A downside to this approach is that each layer (or module, as multiple modules can operate in parallel) is tasked with processing the entire hidden state, rather than a particular part of the state which is most relevant for that module. Methods which only operate on a small number of input variables are an essential part of most programming languages, and they allow for improved modularity and code re-usability. Our proposed method, Neural Function Modules (NFM), aims to introduce the same structural capability into deep learning. Most of the work in the context of feed-forward networks combining top-down and bottom-up feedback is limited to classification problems. The key contribution of our work is to combine attention, sparsity, top-down and bottom-up feedback, in a flexible algorithm which, as we show, improves the results in standard classification, out-of-domain generalization, generative modeling, and learning representations in the context of reinforcement learning.

CausalWorld: A Robotic Manipulation Benchmark for Causal Structure and Transfer Learning

Despite recent successes of reinforcement learning (RL), it remains a challenge for agents to transfer learned skills to related environments. To facilitate research addressing this problem, we propose CausalWorld, a benchmark for causal structure and transfer learning in a robotic manipulation environment. The environment is a simulation of an open-source robotic platform, hence offering the possibility of sim-to-real transfer. Tasks consist of constructing 3D shapes from a given set of blocks - inspired by how children learn to build complex structures. The key strength of CausalWorld is that it provides a combinatorial family of such tasks with common causal structure and underlying factors (including, e.g., robot and object masses, colors, sizes). The user (or the agent) may intervene on all causal variables, which allows for fine-grained control over how similar different tasks (or task distributions) are. One can thus easily define training and evaluation distributions of a desired difficulty level, targeting a specific form of generalization (e.g., only changes in appearance or object mass). Further, this common parametrization facilitates defining curricula by interpolating between an initial and a target task. While users may define their own task distributions, we present eight meaningful distributions as concrete benchmarks, ranging from simple to very challenging, all of which require long-horizon planning as well as precise low-level motor control. Finally, we provide baseline results for a subset of these tasks on distinct training curricula and corresponding evaluation protocols, verifying the feasibility of the tasks in this benchmark.

RNNLogic: Learning Logic Rules for Reasoning on Knowledge Graphs

This paper studies learning logic rules for reasoning on knowledge graphs. Logic rules provide interpretable explanations when used for prediction as well as being able to generalize to other tasks, and hence are critical to learn. Existing methods either suffer from the problem of searching in a large search space (e.g., neural logic programming) or ineffective optimization due to sparse rewards (e.g., techniques based on reinforcement learning). To address these limitations, this paper proposes a probabilistic model called RNNLogic. RNNLogic treats logic rules as a latent variable, and simultaneously trains a rule generator as well as a reasoning predictor with logic rules. We develop an EM-based algorithm for optimization. In each iteration, the reasoning predictor is first updated to explore some generated logic rules for reasoning. Then in the E-step, we select a set of high-quality rules from all generated rules with both the rule generator and reasoning predictor via posterior inference; and in the M-step, the rule generator is updated with the rules selected in the E-step. Experiments on four datasets prove the effectiveness of RNNLogic.