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Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific knowledge are stored in structured databases, which limits the model's ability to sustain coherent dialogue when used directly. Secondly, there is an absence of objective and fair benchmark that encompass most chemistry tasks. Here, we introduce ChemLLM, a comprehensive framework that features the first LLM dedicated to chemistry. It also includes ChemData, a dataset specifically designed for instruction tuning, and ChemBench, a robust benchmark covering nine essential chemistry tasks. ChemLLM is adept at performing various tasks across chemical disciplines with fluid dialogue interaction. Notably, ChemLLM achieves results comparable to GPT-4 on the core chemical tasks and demonstrates competitive performance with LLMs of similar size in general scenarios. ChemLLM paves a new path for exploration in chemical studies, and our method of incorporating structured chemical knowledge into dialogue systems sets a new standard for developing LLMs in various scientific fields. Codes, Datasets, and Model weights are publicly accessible at //hf.co/AI4Chem

The biomedical field is among the sectors most impacted by the increasing regulation of Artificial Intelligence (AI) and data protection legislation, given the sensitivity of patient information. However, the rise of synthetic data generation methods offers a promising opportunity for data-driven technologies. In this study, we propose a statistical approach for synthetic data generation applicable in classification problems. We assess the utility and privacy implications of synthetic data generated by Kernel Density Estimator and K-Nearest Neighbors sampling (KDE-KNN) within a real-world context, specifically focusing on its application in sepsis detection. The detection of sepsis is a critical challenge in clinical practice due to its rapid progression and potentially life-threatening consequences. Moreover, we emphasize the benefits of KDE-KNN compared to current synthetic data generation methodologies. Additionally, our study examines the effects of incorporating synthetic data into model training procedures. This investigation provides valuable insights into the effectiveness of synthetic data generation techniques in mitigating regulatory constraints within the biomedical field.

Causal Machine Learning (CausalML) is an umbrella term for machine learning methods that formalize the data-generation process as a structural causal model (SCM). This allows one to reason about the effects of changes to this process (i.e., interventions) and what would have happened in hindsight (i.e., counterfactuals). We categorize work in \causalml into five groups according to the problems they tackle: (1) causal supervised learning, (2) causal generative modeling, (3) causal explanations, (4) causal fairness, (5) causal reinforcement learning. For each category, we systematically compare its methods and point out open problems. Further, we review modality-specific applications in computer vision, natural language processing, and graph representation learning. Finally, we provide an overview of causal benchmarks and a critical discussion of the state of this nascent field, including recommendations for future work.

Besides entity-centric knowledge, usually organized as Knowledge Graph (KG), events are also an essential kind of knowledge in the world, which trigger the spring up of event-centric knowledge representation form like Event KG (EKG). It plays an increasingly important role in many machine learning and artificial intelligence applications, such as intelligent search, question-answering, recommendation, and text generation. This paper provides a comprehensive survey of EKG from history, ontology, instance, and application views. Specifically, to characterize EKG thoroughly, we focus on its history, definitions, schema induction, acquisition, related representative graphs/systems, and applications. The development processes and trends are studied therein. We further summarize perspective directions to facilitate future research on EKG.

The problem of Multiple Object Tracking (MOT) consists in following the trajectory of different objects in a sequence, usually a video. In recent years, with the rise of Deep Learning, the algorithms that provide a solution to this problem have benefited from the representational power of deep models. This paper provides a comprehensive survey on works that employ Deep Learning models to solve the task of MOT on single-camera videos. Four main steps in MOT algorithms are identified, and an in-depth review of how Deep Learning was employed in each one of these stages is presented. A complete experimental comparison of the presented works on the three MOTChallenge datasets is also provided, identifying a number of similarities among the top-performing methods and presenting some possible future research directions.

With the capability of modeling bidirectional contexts, denoising autoencoding based pretraining like BERT achieves better performance than pretraining approaches based on autoregressive language modeling. However, relying on corrupting the input with masks, BERT neglects dependency between the masked positions and suffers from a pretrain-finetune discrepancy. In light of these pros and cons, we propose XLNet, a generalized autoregressive pretraining method that (1) enables learning bidirectional contexts by maximizing the expected likelihood over all permutations of the factorization order and (2) overcomes the limitations of BERT thanks to its autoregressive formulation. Furthermore, XLNet integrates ideas from Transformer-XL, the state-of-the-art autoregressive model, into pretraining. Empirically, XLNet outperforms BERT on 20 tasks, often by a large margin, and achieves state-of-the-art results on 18 tasks including question answering, natural language inference, sentiment analysis, and document ranking.

Generative Adversarial Networks (GANs) can produce images of surprising complexity and realism, but are generally modeled to sample from a single latent source ignoring the explicit spatial interaction between multiple entities that could be present in a scene. Capturing such complex interactions between different objects in the world, including their relative scaling, spatial layout, occlusion, or viewpoint transformation is a challenging problem. In this work, we propose to model object composition in a GAN framework as a self-consistent composition-decomposition network. Our model is conditioned on the object images from their marginal distributions to generate a realistic image from their joint distribution by explicitly learning the possible interactions. We evaluate our model through qualitative experiments and user evaluations in both the scenarios when either paired or unpaired examples for the individual object images and the joint scenes are given during training. Our results reveal that the learned model captures potential interactions between the two object domains given as input to output new instances of composed scene at test time in a reasonable fashion.

Explainable Recommendation refers to the personalized recommendation algorithms that address the problem of why -- they not only provide the user with the recommendations, but also make the user aware why such items are recommended by generating recommendation explanations, which help to improve the effectiveness, efficiency, persuasiveness, and user satisfaction of recommender systems. In recent years, a large number of explainable recommendation approaches -- especially model-based explainable recommendation algorithms -- have been proposed and adopted in real-world systems. In this survey, we review the work on explainable recommendation that has been published in or before the year of 2018. We first high-light the position of explainable recommendation in recommender system research by categorizing recommendation problems into the 5W, i.e., what, when, who, where, and why. We then conduct a comprehensive survey of explainable recommendation itself in terms of three aspects: 1) We provide a chronological research line of explanations in recommender systems, including the user study approaches in the early years, as well as the more recent model-based approaches. 2) We provide a taxonomy for explainable recommendation algorithms, including user-based, item-based, model-based, and post-model explanations. 3) We summarize the application of explainable recommendation in different recommendation tasks, including product recommendation, social recommendation, POI recommendation, etc. We devote a chapter to discuss the explanation perspectives in the broader IR and machine learning settings, as well as their relationship with explainable recommendation research. We end the survey by discussing potential future research directions to promote the explainable recommendation research area.

Multi-relation Question Answering is a challenging task, due to the requirement of elaborated analysis on questions and reasoning over multiple fact triples in knowledge base. In this paper, we present a novel model called Interpretable Reasoning Network that employs an interpretable, hop-by-hop reasoning process for question answering. The model dynamically decides which part of an input question should be analyzed at each hop; predicts a relation that corresponds to the current parsed results; utilizes the predicted relation to update the question representation and the state of the reasoning process; and then drives the next-hop reasoning. Experiments show that our model yields state-of-the-art results on two datasets. More interestingly, the model can offer traceable and observable intermediate predictions for reasoning analysis and failure diagnosis.

Convolutional Neural Networks (CNNs) have gained significant traction in the field of machine learning, particularly due to their high accuracy in visual recognition. Recent works have pushed the performance of GPU implementations of CNNs to significantly improve their classification and training times. With these improvements, many frameworks have become available for implementing CNNs on both CPUs and GPUs, with no support for FPGA implementations. In this work we present a modified version of the popular CNN framework Caffe, with FPGA support. This allows for classification using CNN models and specialized FPGA implementations with the flexibility of reprogramming the device when necessary, seamless memory transactions between host and device, simple-to-use test benches, and the ability to create pipelined layer implementations. To validate the framework, we use the Xilinx SDAccel environment to implement an FPGA-based Winograd convolution engine and show that the FPGA layer can be used alongside other layers running on a host processor to run several popular CNNs (AlexNet, GoogleNet, VGG A, Overfeat). The results show that our framework achieves 50 GFLOPS across 3x3 convolutions in the benchmarks. This is achieved within a practical framework, which will aid in future development of FPGA-based CNNs.