Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks

In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structures, similar to statistical language models in natural language processing. We demonstrate that the properties of the generated molecules correlate very well with the properties of the molecules used to train the model. In order to enrich libraries with molecules active towards a given biological target, we propose to fine-tune the model with small sets of molecules, which are known to be active against that target. Against Staphylococcus aureus, the model reproduced 14% of 6051 hold-out test molecules that medicinal chemists designed, whereas against Plasmodium falciparum (Malaria) it reproduced 28% of 1240 test molecules. When coupled with a scoring function, our model can perform the complete de novo drug design cycle to generate large sets of novel molecules for drug discovery.Comment: 17 pages, 17 figure

Music Generation by Deep Learning - Challenges and Directions

In addition to traditional tasks such as prediction, classification and translation, deep learning is receiving growing attention as an approach for music generation, as witnessed by recent research groups such as Magenta at Google and CTRL (Creator Technology Research Lab) at Spotify. The motivation is in using the capacity of deep learning architectures and training techniques to automatically learn musical styles from arbitrary musical corpora and then to generate samples from the estimated distribution. However, a direct application of deep learning to generate content rapidly reaches limits as the generated content tends to mimic the training set without exhibiting true creativity. Moreover, deep learning architectures do not offer direct ways for controlling generation (e.g., imposing some tonality or other arbitrary constraints). Furthermore, deep learning architectures alone are autistic automata which generate music autonomously without human user interaction, far from the objective of interactively assisting musicians to compose and refine music. Issues such as: control, structure, creativity and interactivity are the focus of our analysis. In this paper, we select some limitations of a direct application of deep learning to music generation, analyze why the issues are not fulfilled and how to address them by possible approaches. Various examples of recent systems are cited as examples of promising directions.Comment: 17 pages. arXiv admin note: substantial text overlap with arXiv:1709.01620. Accepted for publication in Special Issue on Deep learning for music and audio, Neural Computing & Applications, Springer Nature, 201

The Fast and the Flexible: training neural networks to learn to follow instructions from small data

Learning to follow human instructions is a long-pursued goal in artificial intelligence. The task becomes particularly challenging if no prior knowledge of the employed language is assumed while relying only on a handful of examples to learn from. Work in the past has relied on hand-coded components or manually engineered features to provide strong inductive biases that make learning in such situations possible. In contrast, here we seek to establish whether this knowledge can be acquired automatically by a neural network system through a two phase training procedure: A (slow) offline learning stage where the network learns about the general structure of the task and a (fast) online adaptation phase where the network learns the language of a new given speaker. Controlled experiments show that when the network is exposed to familiar instructions but containing novel words, the model adapts very efficiently to the new vocabulary. Moreover, even for human speakers whose language usage can depart significantly from our artificial training language, our network can still make use of its automatically acquired inductive bias to learn to follow instructions more effectively

Pedestrian Attribute Recognition: A Survey

Recognizing pedestrian attributes is an important task in computer vision community due to it plays an important role in video surveillance. Many algorithms has been proposed to handle this task. The goal of this paper is to review existing works using traditional methods or based on deep learning networks. Firstly, we introduce the background of pedestrian attributes recognition (PAR, for short), including the fundamental concepts of pedestrian attributes and corresponding challenges. Secondly, we introduce existing benchmarks, including popular datasets and evaluation criterion. Thirdly, we analyse the concept of multi-task learning and multi-label learning, and also explain the relations between these two learning algorithms and pedestrian attribute recognition. We also review some popular network architectures which have widely applied in the deep learning community. Fourthly, we analyse popular solutions for this task, such as attributes group, part-based, \emph{etc}. Fifthly, we shown some applications which takes pedestrian attributes into consideration and achieve better performance. Finally, we summarized this paper and give several possible research directions for pedestrian attributes recognition. The project page of this paper can be found from the following website: \url{https://sites.google.com/view/ahu-pedestrianattributes/}.Comment: Check our project page for High Resolution version of this survey: https://sites.google.com/view/ahu-pedestrianattributes

SCREEN: Learning a Flat Syntactic and Semantic Spoken Language Analysis Using Artificial Neural Networks

In this paper, we describe a so-called screening approach for learning robust processing of spontaneously spoken language. A screening approach is a flat analysis which uses shallow sequences of category representations for analyzing an utterance at various syntactic, semantic and dialog levels. Rather than using a deeply structured symbolic analysis, we use a flat connectionist analysis. This screening approach aims at supporting speech and language processing by using (1) data-driven learning and (2) robustness of connectionist networks. In order to test this approach, we have developed the SCREEN system which is based on this new robust, learned and flat analysis. In this paper, we focus on a detailed description of SCREEN's architecture, the flat syntactic and semantic analysis, the interaction with a speech recognizer, and a detailed evaluation analysis of the robustness under the influence of noisy or incomplete input. The main result of this paper is that flat representations allow more robust processing of spontaneous spoken language than deeply structured representations. In particular, we show how the fault-tolerance and learning capability of connectionist networks can support a flat analysis for providing more robust spoken-language processing within an overall hybrid symbolic/connectionist framework.Comment: 51 pages, Postscript. To be published in Journal of Artificial Intelligence Research 6(1), 199

Domain transfer for deep natural language generation from abstract meaning representations

Stochastic natural language generation systems that are trained from labelled datasets are often domainspecific in their annotation and in their mapping from semantic input representations to lexical-syntactic outputs. As a result, learnt models fail to generalize across domains, heavily restricting their usability beyond single applications. In this article, we focus on the problem of domain adaptation for natural language generation. We show how linguistic knowledge from a source domain, for which labelled data is available, can be adapted to a target domain by reusing training data across domains. As a key to this, we propose to employ abstract meaning representations as a common semantic representation across domains. We model natural language generation as a long short-term memory recurrent neural network encoderdecoder, in which one recurrent neural network learns a latent representation of a semantic input, and a second recurrent neural network learns to decode it to a sequence of words. We show that the learnt representations can be transferred across domains and can be leveraged effectively to improve training on new unseen domains. Experiments in three different domains and with six datasets demonstrate that the lexical-syntactic constructions learnt in one domain can be transferred to new domains and achieve up to 75-100% of the performance of in-domain training. This is based on objective metrics such as BLEU and semantic error rate and a subjective human rating study. Training a policy from prior knowledge from a different domain is consistently better than pure in-domain training by up to 10%