Recent research on predicting the binding affinity between drug molecules and proteins use representations learned, through unsupervised learning techniques, from large databases of molecule SMILES and protein sequences. While these representations have significantly enhanced the predictions, they are usually based on a limited set of modalities, and they do not exploit available knowledge about existing relations among molecules and proteins. Our study reveals that enhanced representations, derived from multimodal knowledge graphs describing relations among molecules and proteins, lead to state-of-the-art results in well-established benchmarks (first place in the leaderboard for Therapeutics Data Commons benchmark ``Drug-Target Interaction Domain Generalization Benchmark", with an improvement of 8 points with respect to previous best result). Moreover, our results significantly surpass those achieved in standard benchmarks by using conventional pre-trained representations that rely only on sequence or SMILES data. We release our multimodal knowledge graphs, integrating data from seven public data sources, and which contain over 30 million triples. Pretrained models from our proposed graphs and benchmark task source code are also released.

We present Deep Search DocQA. This application enables information extraction from documents via a question-answering conversational assistant. The system integrates several technologies from different AI disciplines consisting of document conversion to machine-readable format (via computer vision), finding relevant data (via natural language processing), and formulating an eloquent response (via large language models). Users can explore over 10,000 Environmental, Social, and Governance (ESG) disclosure reports from over 2000 corporations. The Deep Search platform can be accessed at: https://ds4sd.github.io.

Document understanding is a key business process in the data-driven economy since documents are central to knowledge discovery and business insights. Converting documents into a machine-processable format is a particular challenge here due to their huge variability in formats and complex structure. Accordingly, many algorithms and machine-learning methods emerged to solve particular tasks such as Optical Character Recognition (OCR), layout analysis, table-structure recovery, figure understanding, etc. We observe the adoption of such methods in document understanding solutions offered by all major cloud providers. Yet, publications outlining how such services are designed and optimized to scale in the cloud are scarce. In this paper, we focus on the case of document conversion to illustrate the particular challenges of scaling a complex data processing pipeline with a strong reliance on machine-learning methods on cloud infrastructure. Our key objective is to achieve high scalability and responsiveness for different workload profiles in a well-defined resource budget. We outline the requirements, design, and implementation choices of our document conversion service and reflect on the challenges we faced. Evidence for the scaling behavior and resource efficiency is provided for two alternative workload distribution strategies and deployment configurations. Our best-performing method achieves sustained throughput of over one million PDF pages per hour on 3072 CPU cores across 192 nodes.

The number of published PDF documents in both the academic and commercial world has increased exponentially in recent decades. There is a growing need to make their rich content discoverable to information retrieval tools. Achieving high-quality semantic searches demands that a document's structural components such as title, section headers, paragraphs, (nested) lists, tables and figures (including their captions) are properly identified. Unfortunately, the PDF format is known to not conserve such structural information because it simply represents a document as a stream of low-level printing commands, in which one or more characters are placed in a bounding box with a particular styling. In this paper, we present a novel approach to document structure recovery in PDF using recurrent neural networks to process the low-level PDF data representation directly, instead of relying on a visual re-interpretation of the rendered PDF page, as has been proposed in previous literature. We demonstrate how a sequence of PDF printing commands can be used as input into a neural network and how the network can learn to classify each printing command according to its structural function in the page. This approach has three advantages: First, it can distinguish among more fine-grained labels (typically 10-20 labels as opposed to 1-5 with visual methods), which results in a more accurate and detailed document structure resolution. Second, it can take into account the text flow across pages more naturally compared to visual methods because it can concatenate the printing commands of sequential pages. Last, our proposed method needs less memory and it is computationally less expensive than visual methods. This allows us to deploy such models in production environments at a much lower cost. Through extensive architectural search in combination with advanced feature engineering, we were able to implement a model that yields a weighted average F1 score of 97% across 17 distinct structural labels. The best model we achieved is currently served in production environments on our Corpus Conversion Service (CCS), which was presented at KDD18. This model enhances the capabilities of CCS significantly, as it eliminates the need for human annotated label ground-truth for every unseen document layout. This proved particularly useful when applied to a huge corpus of PDF articles related to COVID-19.

The amount of unstructured text-based data is growing every day. Querying, clustering, and classifying this big data requires similarity computations across large sets of documents. Whereas low-complexity similarity metrics are available, attention has been shifting towards more complex methods that achieve a higher accuracy. In particular, the Word Mover's Distance (WMD) method proposed by Kusner et al. is a promising new approach, but its time complexity grows cubically with the number of unique words in the documents. The Relaxed Word Mover's Distance (RWMD) method, again proposed by Kusner et al., reduces the time complexity from qubic to quadratic and results in a limited loss in accuracy compared with WMD. Our work contributes a low-complexity implementation of the RWMD that reduces the average time complexity to linear when operating on large sets of documents. Our linear-complexity RWMD implementation, henceforth referred to as LC-RWMD, maps well onto GPUs and can be efficiently distributed across a cluster of GPUs. Our experiments on real-life datasets demonstrate 1) a performance improvement of two orders of magnitude with respect to our GPU-based distributed implementation of the quadratic RWMD, and 2) a performance improvement of three to four orders of magnitude with respect to our distributed WMD implementation that uses GPU-based RWMD for pruning.

In this paper we address the following question: how to estimate a Markov Decision Process modeling the dynamics of customer relationships. Once the model is estimated, we discuss how to efficiently allocate marketing resources and instruments in order to maximize the long-term value generated by customers in a given future time horizon using dynamic programming. Our methodology allows us both to predict and to optimize the future value generated by customers. We show our approach using a case study involving a major European airline.