Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning

Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in deep generative 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 logP. Moreover, we validate PGFS in an in-silico proof-of-concept associated with three HIV targets, and the candidates generated with PGFS outperformed the existing benchmarks in optimizing the activity of the biological 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.

Towards Lossless Encoding of Sentences

A lot of work has been done in the field of image compression via machine learning, but not much attention has been given to the compression of natural language. Compressing text into lossless representations while making features easily retrievable is not a trivial task, yet has huge benefits. Most methods designed to produce feature rich sentence embeddings focus solely on performing well on downstream tasks and are unable to properly reconstruct the original sequence from the learned embedding. In this work, we propose a near lossless method for encoding long sequences of texts as well as all of their sub-sequences into feature rich representations. We test our method on sentiment analysis and show good performance across all sub-sentence and sentence embeddings.

Do Neural Dialog Systems Use the Conversation History Effectively? An Empirical Study

Neural generative models have been become increasingly popular when building conversational agents. They offer flexibility, can be easily adapted to new domains, and require minimal domain engineering. A common criticism of these systems is that they seldom understand or use the available dialog history effectively. In this paper, we take an empirical approach to understanding how these models use the available dialog history by studying the sensitivity of the models to artificially introduced unnatural changes or perturbations to their context at test time. We experiment with 10 different types of perturbations on 4 multi-turn dialog datasets and find that commonly used neural dialog architectures like recurrent and transformer-based seq2seq models are rarely sensitive to most perturbations such as missing or reordering utterances, shuffling words, etc. Also, by open-sourcing our code, we believe that it will serve as a useful diagnostic tool for evaluating dialog systems in the future.

Structure Learning for Neural Module Networks

Neural Module Networks, originally proposed for the task of visual question answering, are a class of neural network architectures that involve human-specified neural modules, each designed for a specific form of reasoning. In current formulations of such networks only the parameters of the neural modules and/or the order of their execution is learned. In this work, we further expand this approach and also learn the underlying internal structure of modules in terms of the ordering and combination of simple and elementary arithmetic operators. Our results show that one is indeed able to simultaneously learn both internal module structure and module sequencing without extra supervisory signals for module execution sequencing. With this approach, we report performance comparable to models using hand-designed modules.

The Hanabi Challenge: A New Frontier for AI Research

From the early days of computing, games have been important testbeds for studying how well machines can do sophisticated decision making. In recent years, machine learning has made dramatic advances with artificial agents reaching superhuman performance in challenge domains like Go, Atari, and some variants of poker. As with their predecessors of chess, checkers, and backgammon, these game domains have driven research by providing sophisticated yet well-defined challenges for artificial intelligence practitioners. We continue this tradition by proposing the game of Hanabi as a new challenge domain with novel problems that arise from its combination of purely cooperative gameplay and imperfect information in a two to five player setting. In particular, we argue that Hanabi elevates reasoning about the beliefs and intentions of other agents to the foreground. We believe developing novel techniques capable of imbuing artificial agents with such theory of mind will not only be crucial for their success in Hanabi, but also in broader collaborative efforts, and especially those with human partners. To facilitate future research, we introduce the open-source Hanabi Learning Environment, propose an experimental framework for the research community to evaluate algorithmic advances, and assess the performance of current state-of-the-art techniques.

Environments for Lifelong Reinforcement Learning

To achieve general artificial intelligence, reinforcement learning (RL) agents should learn not only to optimize returns for one specific task but also to constantly build more complex skills and scaffold their knowledge about the world, without forgetting what has already been learned. In this paper, we discuss the desired characteristics of environments that can support the training and evaluation of lifelong reinforcement learning agents, review existing environments from this perspective, and propose recommendations for devising suitable environments in the future.

On Training Recurrent Neural Networks for Lifelong Learning

Capacity saturation and catastrophic forgetting are the central challenges of any parametric lifelong learning system. In this work, we study these challenges in the context of sequential supervised learning with emphasis on recurrent neural networks. To evaluate the models in life-long learning setting, we propose a curriculum-based, simple, and intuitive benchmark where the models are trained on a task with increasing levels of difficulty. As a step towards developing true lifelong learning systems, we unify Gradient Episodic Memory (a catastrophic forgetting alleviation approach) and Net2Net (a capacity expansion approach). Evaluation on the proposed benchmark shows that the unified model is more suitable than the constituent models for lifelong learning setting.

Complex Sequential Question Answering: Towards Learning to Converse Over Linked Question Answer Pairs with a Knowledge Graph

While conversing with chatbots, humans typically tend to ask many questions, a significant portion of which can be answered by referring to large-scale knowledge graphs (KG). While Question Answering (QA) and dialog systems have been studied independently, there is a need to study them closely to evaluate such real-world scenarios faced by bots involving both these tasks. Towards this end, we introduce the task of Complex Sequential QA which combines the two tasks of (i) answering factual questions through complex inferencing over a realistic-sized KG of millions of entities, and (ii) learning to converse through a series of coherently linked QA pairs. Through a labor intensive semi-automatic process, involving in-house and crowdsourced workers, we created a dataset containing around 200K dialogs with a total of 1.6M turns. Further, unlike existing large scale QA datasets which contain simple questions that can be answered from a single tuple, the questions in our dialogs require a larger subgraph of the KG. Specifically, our dataset has questions which require logical, quantitative, and comparative reasoning as well as their combinations. This calls for models which can: (i) parse complex natural language questions, (ii) use conversation context to resolve coreferences and ellipsis in utterances, (iii) ask for clarifications for ambiguous queries, and finally (iv) retrieve relevant subgraphs of the KG to answer such questions. However, our experiments with a combination of state of the art dialog and QA models show that they clearly do not achieve the above objectives and are inadequate for dealing with such complex real world settings. We believe that this new dataset coupled with the limitations of existing models as reported in this paper should encourage further research in Complex Sequential QA.

Language Expansion In Text-Based Games

Text-based games are suitable test-beds for designing agents that can learn by interaction with the environment in the form of natural language text. Very recently, deep reinforcement learning based agents have been successfully applied for playing text-based games. In this paper, we explore the possibility of designing a single agent to play several text-based games and of expanding the agent's vocabulary using the vocabulary of agents trained for multiple games. To this extent, we explore the application of recently proposed policy distillation method for video games to the text-based game setting. We also use text-based games as a test-bed to analyze and hence understand policy distillation approach in detail.

A Deep Reinforcement Learning Chatbot (Short Version)

We present MILABOT: a deep reinforcement learning chatbot developed by the Montreal Institute for Learning Algorithms (MILA) for the Amazon Alexa Prize competition. MILABOT is capable of conversing with humans on popular small talk topics through both speech and text. The system consists of an ensemble of natural language generation and retrieval models, including neural network and template-based models. By applying reinforcement learning to crowdsourced data and real-world user interactions, the system has been trained to select an appropriate response from the models in its ensemble. The system has been evaluated through A/B testing with real-world users, where it performed significantly better than other systems. The results highlight the potential of coupling ensemble systems with deep reinforcement learning as a fruitful path for developing real-world, open-domain conversational agents.