逆转合成 - 鉴定一组反应物合成靶分子的方法 - 对材料设计和药物发现至关重要。基于语言模型和图形神经网络的现有机器学习方法取得了令人鼓舞的结果。在本文中，我们提出了一个框架，将基于序列和图形的方法统一为基于能量的模型（EBMS），具有不同的能量功能。本统一的透视通过全面评估性能，提供了对EBM变体的关键洞察。此外，我们在框架内提出了一种新的双重变体，通过限制两个方向之间的协议，通过限制贝叶斯的前后预测来执行一致的训练。此模型可以提高最先进的性能，对于反应类型未知的无模块的方法，提高了9.6％。

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the molecular structure while ignoring others, rather than allowing the model to make datadriven decisions. We describe molecular graph convolutions, a machine learning architecture for learning from undirected graphs, specifically small molecules. Graph convolutions use a simple encoding of the molecular graph-atoms, bonds, distances, etc.-which allows the model to take greater advantage of information in the graph structure. Although graph convolutions do not outperform all fingerprint-based methods, they (along with other graph-based methods) represent a new paradigm in ligand-based virtual screening with exciting opportunities for future improvement.

Reading comprehension of legal text can be a particularly challenging task due to the length and complexity of legal clauses and a shortage of expert-annotated datasets. To address this challenge, we introduce the Merger Agreement Understanding Dataset (MAUD), an expert-annotated reading comprehension dataset based on the American Bar Association's 2021 Public Target Deal Points Study, with over 39,000 examples and over 47,000 total annotations. Our fine-tuned Transformer baselines show promising results, with models performing well above random on most questions. However, on a large subset of questions, there is still room for significant improvement. As the only expert-annotated merger agreement dataset, MAUD is valuable as a benchmark for both the legal profession and the NLP community.

Early detection of relevant locations in a piece of news is especially important in extreme events such as environmental disasters, war conflicts, disease outbreaks, or political turmoils. Additionally, this detection also helps recommender systems to promote relevant news based on user locations. Note that, when the relevant locations are not mentioned explicitly in the text, state-of-the-art methods typically fail to recognize them because these methods rely on syntactic recognition. In contrast, by incorporating a knowledge base and connecting entities with their locations, our system successfully infers the relevant locations even when they are not mentioned explicitly in the text. To evaluate the effectiveness of our approach, and due to the lack of datasets in this area, we also contribute to the research community with a gold-standard multilingual news-location dataset, NewsLOC. It contains the annotation of the relevant locations (and their WikiData IDs) of 600+ Wikinews articles in five different languages: English, French, German, Italian, and Spanish. Through experimental evaluations, we show that our proposed system outperforms the baselines and the fine-tuned version of the model using semi-supervised data that increases the classification rate. The source code and the NewsLOC dataset are publicly available for being used by the research community at https://github.com/vsuarezpaniagua/NewsLocation.

In recent years multi-label, multi-class video action recognition has gained significant popularity. While reasoning over temporally connected atomic actions is mundane for intelligent species, standard artificial neural networks (ANN) still struggle to classify them. In the real world, atomic actions often temporally connect to form more complex composite actions. The challenge lies in recognising composite action of varying durations while other distinct composite or atomic actions occur in the background. Drawing upon the success of relational networks, we propose methods that learn to reason over the semantic concept of objects and actions. We empirically show how ANNs benefit from pretraining, relational inductive biases and unordered set-based latent representations. In this paper we propose deep set conditioned I3D (SCI3D), a two stream relational network that employs latent representation of state and visual representation for reasoning over events and actions. They learn to reason about temporally connected actions in order to identify all of them in the video. The proposed method achieves an improvement of around 1.49% mAP in atomic action recognition and 17.57% mAP in composite action recognition, over a I3D-NL baseline, on the CATER dataset.

Large language models (LLMs) have demonstrated excellent zero-shot generalization to new language tasks. However, effective utilization of LLMs for zero-shot visual question-answering (VQA) remains challenging, primarily due to the modality disconnection and task disconnection between LLM and VQA task. End-to-end training on vision and language data may bridge the disconnections, but is inflexible and computationally expensive. To address this issue, we propose \emph{Img2Prompt}, a plug-and-play module that provides the prompts that can bridge the aforementioned modality and task disconnections, so that LLMs can perform zero-shot VQA tasks without end-to-end training. In order to provide such prompts, we further employ LLM-agnostic models to provide prompts that can describe image content and self-constructed question-answer pairs, which can effectively guide LLM to perform zero-shot VQA tasks. Img2Prompt offers the following benefits: 1) It can flexibly work with various LLMs to perform VQA. 2)~Without the needing of end-to-end training, it significantly reduces the cost of deploying LLM for zero-shot VQA tasks. 3) It achieves comparable or better performance than methods relying on end-to-end training. For example, we outperform Flamingo~\cite{Deepmind:Flamingo2022} by 5.6\% on VQAv2. On the challenging A-OKVQA dataset, our method even outperforms few-shot methods by as much as 20\%.

As information extraction (IE) systems have grown more capable at whole-document extraction, the classic task of \emph{template filling} has seen renewed interest as a benchmark for evaluating them. In this position paper, we call into question the suitability of template filling for this purpose. We argue that the task demands definitive answers to thorny questions of \emph{event individuation} -- the problem of distinguishing distinct events -- about which even human experts disagree. We show through annotation studies and error analysis that this raises concerns about the usefulness of template filling evaluation metrics, the quality of datasets for the task, and the ability of models to learn it. Finally, we consider possible solutions.

Machine learning models are increasingly deployed for critical decision-making tasks, making it important to verify that they do not contain gender or racial biases picked up from training data. Typical approaches to achieve fairness revolve around efforts to clean or curate training data, with post-hoc statistical evaluation of the fairness of the model on evaluation data. In contrast, we propose techniques to \emph{prove} fairness using recently developed formal methods that verify properties of neural network models.Beyond the strength of guarantee implied by a formal proof, our methods have the advantage that we do not need explicit training or evaluation data (which is often proprietary) in order to analyze a given trained model. In experiments on two familiar datasets in the fairness literature (COMPAS and ADULTS), we show that through proper training, we can reduce unfairness by an average of 65.4\% at a cost of less than 1\% in AUC score.

Recent work has reported that AI classifiers trained on audio recordings can accurately predict severe acute respiratory syndrome coronavirus 2 (SARSCoV2) infection status. Here, we undertake a large scale study of audio-based deep learning classifiers, as part of the UK governments pandemic response. We collect and analyse a dataset of audio recordings from 67,842 individuals with linked metadata, including reverse transcription polymerase chain reaction (PCR) test outcomes, of whom 23,514 tested positive for SARS CoV 2. Subjects were recruited via the UK governments National Health Service Test-and-Trace programme and the REal-time Assessment of Community Transmission (REACT) randomised surveillance survey. In an unadjusted analysis of our dataset AI classifiers predict SARS-CoV-2 infection status with high accuracy (Receiver Operating Characteristic Area Under the Curve (ROCAUC) 0.846 [0.838, 0.854]) consistent with the findings of previous studies. However, after matching on measured confounders, such as age, gender, and self reported symptoms, our classifiers performance is much weaker (ROC-AUC 0.619 [0.594, 0.644]). Upon quantifying the utility of audio based classifiers in practical settings, we find them to be outperformed by simple predictive scores based on user reported symptoms.

Since early in the coronavirus disease 2019 (COVID-19) pandemic, there has been interest in using artificial intelligence methods to predict COVID-19 infection status based on vocal audio signals, for example cough recordings. However, existing studies have limitations in terms of data collection and of the assessment of the performances of the proposed predictive models. This paper rigorously assesses state-of-the-art machine learning techniques used to predict COVID-19 infection status based on vocal audio signals, using a dataset collected by the UK Health Security Agency. This dataset includes acoustic recordings and extensive study participant meta-data. We provide guidelines on testing the performance of methods to classify COVID-19 infection status based on acoustic features and we discuss how these can be extended more generally to the development and assessment of predictive methods based on public health datasets.