We use cookies to analyze the browsing and usage of our website and to personalize your experience. You can disable these technologies at any time, but this may limit certain functionalities of the site. Read our Privacy Policy for more information.
Setting cookies
You can enable and disable the types of cookies you wish to accept. However certain choices you make could affect the services offered on our sites (e.g. suggestions, personalised ads, etc.).
Essential cookies
These cookies are necessary for the operation of the site and cannot be deactivated. (Still active)
Analytics cookies
Do you accept the use of cookies to measure the audience of our sites?
Multimedia Player
Do you accept the use of cookies to display and allow you to watch the video content hosted by our partners (YouTube, etc.)?
Publications
Learning to Combine Top-Down and Bottom-Up Signals in Recurrent Neural Networks with Attention over Modules
Attention and self-attention mechanisms, inspired by cognitive processes, are now central to state-of-the-art deep learning on sequential ta… (see more)sks. However, most recent progress hinges on heuristic approaches that rely on considerable memory and computational resources that scale poorly. In this work, we propose a relevancy screening mechanism, inspired by the cognitive process of memory consolidation, that allows for a scalable use of sparse self-attention with recurrence. We use simple numerical experiments to demonstrate that this mechanism helps enable recurrent systems on generalization and transfer learning tasks. Based on our results, we propose a concrete direction of research to improve scalability and generalization of attentive recurrent networks.
Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in deep gen… (see more)erative models. However, current generative approaches exhibit a significant challenge as they do not ensure that the proposed molecular structures can be feasibly synthesized nor do they provide the synthesis routes of the proposed small molecules, thereby seriously limiting their practical applicability. In this work, we propose a novel forward synthesis framework powered by reinforcement learning (RL) for de novo drug design, Policy Gradient for Forward Synthesis (PGFS), that addresses this challenge by embedding the concept of synthetic accessibility directly into the de novo drug design system. In this setup, the agent learns to navigate through the immense synthetically accessible chemical space by subjecting commercially available small molecule building blocks to valid chemical reactions at every time step of the iterative virtual multi-step synthesis process. The proposed environment for drug discovery provides a highly challenging test-bed for RL algorithms owing to the large state space and high-dimensional continuous action space with hierarchical actions. PGFS achieves state-of-the-art performance in generating structures with high QED and penalized clogP. Moreover, we validate PGFS in an in-silico proof-of-concept associated with three HIV targets. Finally, we describe how the end-to-end training conceptualized in this study represents an important paradigm in radically expanding the synthesizable chemical space and automating the drug discovery process.
We are interested in understanding how well Transformer language models (TLMs) can perform reasoning tasks when trained on knowledge encoded… (see more) in the form of natural language. We investigate their systematic generalization abilities on a logical reasoning task in natural language, which involves reasoning over relationships between entities grounded in first-order logical proofs. Specifically, we perform soft theorem-proving by leveraging TLMs to generate natural language proofs. We test the generated proofs for logical consistency, along with the accuracy of the final inference. We observe length-generalization issues when evaluated on longer-than-trained sequences. However, we observe TLMs improve their generalization performance after being exposed to longer, exhaustive proofs. In addition, we discover that TLMs are able to generalize better using backward-chaining proofs compared to their forward-chaining counterparts, while they find it easier to generate forward chaining proofs. We observe that models that are not trained to generate proofs are better at generalizing to problems based on longer proofs. This suggests that Transformers have efficient internal reasoning strategies that are harder to interpret. These results highlight the systematic generalization behavior of TLMs in the context of logical reasoning, and we believe this work motivates deeper inspection of their underlying reasoning strategies.
Decomposing knowledge into interchangeable pieces promises a generalization advantage when, at some level of representation, the learner is … (see more)likely to be faced with situations requiring novel combinations of existing pieces of knowledge or computation. We hypothesize that such a decomposition of knowledge is particularly relevant for higher levels of representation as we see this at work in human cognition and natural language in the form of systematicity or systematic generalization. To study these ideas, we propose a particular training framework in which we assume that the pieces of knowledge an agent needs, as well as its reward function are stationary and can be re-used across tasks and changes in distribution. As the learner is confronted with variations in experiences, the attention selects which modules should be adapted and the parameters of those selected modules are adapted fast, while the parameters of attention mechanisms are updated slowly as meta-parameters. We find that both the meta-learning and the modular aspects of the proposed system greatly help achieve faster learning in experiments with reinforcement learning setup involving navigation in a partially observed grid world.
We propose to meta-learn causal structures based on how fast a learner adapts to new distributions arising from sparse distributional change… (see more)s, e.g. due to interventions, actions of agents and other sources of non-stationarities. We show that under this assumption, the correct causal structural choices lead to faster adaptation to modified distributions because the changes are concentrated in one or just a few mechanisms when the learned knowledge is modularized appropriately. This leads to sparse expected gradients and a lower effective number of degrees of freedom needing to be relearned while adapting to the change. It motivates using the speed of adaptation to a modified distribution as a meta-learning objective. We demonstrate how this can be used to determine the cause-effect relationship between two observed variables. The distributional changes do not need to correspond to standard interventions (clamping a variable), and the learner has no direct knowledge of these interventions. We show that causal structures can be parameterized via continuous variables and learned end-to-end. We then explore how these ideas could be used to also learn an encoder that would map low-level observed variables to unobserved causal variables leading to faster adaptation out-of-distribution, learning a representation space where one can satisfy the assumptions of independent mechanisms and of small and sparse changes in these mechanisms due to actions and non-stationarities.
We focus on solving the univariate times series point forecasting problem using deep learning. We propose a deep neural architecture based o… (see more)n backward and forward residual links and a very deep stack of fully-connected layers. The architecture has a number of desirable properties, being interpretable, applicable without modification to a wide array of target domains, and fast to train. We test the proposed architecture on several well-known datasets, including M3, M4 and TOURISM competition datasets containing time series from diverse domains. We demonstrate state-of-the-art performance for two configurations of N-BEATS for all the datasets, improving forecast accuracy by 11% over a statistical benchmark and by 3% over last year's winner of the M4 competition, a domain-adjusted hand-crafted hybrid between neural network and statistical time series models. The first configuration of our model does not employ any time-series-specific components and its performance on heterogeneous datasets strongly suggests that, contrarily to received wisdom, deep learning primitives such as residual blocks are by themselves sufficient to solve a wide range of forecasting problems. Finally, we demonstrate how the proposed architecture can be augmented to provide outputs that are interpretable without considerable loss in accuracy.
