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The Coronavirus disease 2019 (COVID-19) global pandemic has transformed almost every facet of human society throughout the world. Against an emerging, highly transmissible disease, governments worldwide have implemented non-pharmaceutical interventions (NPIs) to slow the spread of the virus. Examples of such interventions include community actions, such as school closures or restrictions on mass gatherings, individual actions including mask wearing and self-quarantine, and environmental actions such as cleaning public facilities. We present the Worldwide Non-pharmaceutical Interventions Tracker for COVID-19 (WNTRAC), a comprehensive dataset consisting of over 6,000 NPIs implemented worldwide since the start of the pandemic. WNTRAC covers NPIs implemented across 261 countries and territories, and classifies NPIs into a taxonomy of 16 NPI types. NPIs are automatically extracted daily from Wikipedia articles using natural language processing techniques and then manually validated to ensure accuracy and veracity. We hope that the dataset will prove valuable for policymakers, public health leaders, and researchers in modeling and analysis efforts to control the spread of COVID-19. Measurement(s) Preventive Intervention • Public Health Technology Type(s) natural language processing objective • Artificial Intelligence Sample Characteristic - Environment anthropogenic environment Sample Characteristic - Location Global Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.13999484

An adverse drug event (ADE) is commonly defined as \"an injury resulting from medical intervention related to a drug\". Providing information related to ADEs and alerting caregivers at the point-of-care can reduce the risk of prescription and diagnosis errors, and improve health outcomes. ADEs captured in Electronic Health Records (EHR) structured data, as either coded problems or allergies, are often incomplete leading to underreporting. It is therefore important to develop capabilities to process unstructured EHR data in the form of clinical notes, which contain richer documentation of a patient's adverse drug events. Several natural language processing (NLP) systems were previously proposed to automatically extract information related to ADEs. However, the results from these systems showed that significant improvement is still required for automatic extraction of ADEs from clinical notes. The objective of this study is to improve automatic extraction of ADEs and related information such as drugs and their reason for administration from patient clinical notes. This research was conducted using discharge summaries from the MIMIC-III database obtained through the 2018 National NLP Clinical Challenges (n2c2) annotated with Drugs, drug attributes (Strength, Form, Frequency, Route, Dosage, Duration), Adverse Drug Events, Reasons, and relations between drugs and other entities. We developed a deep learning-based system for extracting these drug-centric concepts and relations simultaneously using a joint method enhanced with contextualized embeddings, a position-attention mechanism, and knowledge representations. The joint method generated different sentence representations with respect to each drug, which were then used to extract related concepts and relations simultaneously. Contextualized representations trained on the MIMIC-III database were used to capture context-sensitive meanings of words. The position-attention mechanism amplified benefits of the joint method by generating sentence representations that capture long-distance relations. Knowledge representations were obtained from graph embeddings created using the FAERS database to improve relation extraction, especially when contextual clues are insufficient. Our system achieved new state-of-the-art results on the n2c2 dataset, with significant improvements in recognizing the crucial Drug-->Reason (F1 0.650 vs 0.579) and Drug-->ADE (0.490 vs 0.476) relations. We present a system for extracting drug-centric concepts and relations that outperformed current state-of-the-art results. We show that contextualized embeddings, position-attention mechanism and knowledge graph embeddings effectively improve deep learning-based concept and relation extraction. This study demonstrates the further potential for deep learning-based methods to help extract real world evidence from unstructured patient data for drug safety surveillance.

Molecular foundation models hold promise to provide accurate predictions for a large and diverse set of downstream tasks in bio‐medical research. Quality molecular representations are key and foundation model development has typically focused on a single representation or molecular view, which may have strengths or weaknesses on a given task. We develop Multi‐view Molecular Embedding with Late Fusion (MMELON), an approach that integrates pre‐trained graph, image and text foundation models and may be readily extended to additional views and models. The multi‐view model performs robustly and is validated on over 120 tasks, including molecular solubility, ADME properties, and activity against G Protein‐Coupled receptors (GPCRs). The GPCR model array is leveraged to perform a virtual screen in search of ligands binding to Alzheimer's disease related GPCRs. We identify a number of such targets and employ the multi‐view model to select strong binders from a compound screen. Predictions are validated through structure‐based modeling and identification of key binding motifs. Molecular foundation models can provide accurate predictions for a large set of downstream tasks. We develop MMELON, an approach that integrates pre‐trained graph, image, and text foundation models and validate our multi‐view model on over 120 tasks, including GPCR binding. We perform a virtual screen for ligands that bind to Alzheimer's disease related GPCRs and validate through structure‐based modeling.

Modern AI (Artificial Intelligence) methods offer new opportunities in pharmacology by enabling improved modeling of disease mechanisms and drug action learned from large and heterogeneous biological datasets. A central challenge is developing models that can jointly integrate disparate biomedical modalities. We introduce MAMMAL ( M olecular A ligned M ulti M odal A rchitecture and L anguage), a foundation model for cross-modal learning, designed to address the challenges associated with drug discovery tasks. MAMMAL was pre-trained on 2 billion samples across protein and antibody sequences, small molecules, and gene expression profiles, and supports classification, regression, and generative tasks on cross-modal inputs. Across eleven benchmarks covering multiple stages of the drug discovery pipeline, MAMMAL achieves state-of-the-art performance on nine tasks and competitive results on two. In an antibody-antigen binding benchmark, fine-tuned MAMMAL prediction scores significantly outperform AlphaFold3 confidence scores, used here as a reference proxy for binding likelihood, in five of seven antigen targets. The MAMMAL framework and pretrained models are publicly available to support open and collaborative research.

Although electronic health records (EHRs) have been widely adopted in health care, effective use of EHR data is often limited because of redundant information in clinical notes introduced by the use of templates and copy-paste during note generation. Thus, it is imperative to develop solutions that can condense information while retaining its value. A step in this direction is measuring the semantic similarity between clinical text snippets. To address this problem, we participated in the 2019 National NLP Clinical Challenges (n2c2)/Open Health Natural Language Processing Consortium (OHNLP) clinical semantic textual similarity (ClinicalSTS) shared task. This study aims to improve the performance and robustness of semantic textual similarity in the clinical domain by leveraging manually labeled data from related tasks and contextualized embeddings from pretrained transformer-based language models. The ClinicalSTS data set consists of 1642 pairs of deidentified clinical text snippets annotated in a continuous scale of 0-5, indicating degrees of semantic similarity. We developed an iterative intermediate training approach using multi-task learning (IIT-MTL), a multi-task training approach that employs iterative data set selection. We applied this process to bidirectional encoder representations from transformers on clinical text mining (ClinicalBERT), a pretrained domain-specific transformer-based language model, and fine-tuned the resulting model on the target ClinicalSTS task. We incrementally ensembled the output from applying IIT-MTL on ClinicalBERT with the output of other language models (bidirectional encoder representations from transformers for biomedical text mining [BioBERT], multi-task deep neural networks [MT-DNN], and robustly optimized BERT approach [RoBERTa]) and handcrafted features using regression-based learning algorithms. On the basis of these experiments, we adopted the top-performing configurations as our official submissions. Our system ranked first out of 87 submitted systems in the 2019 n2c2/OHNLP ClinicalSTS challenge, achieving state-of-the-art results with a Pearson correlation coefficient of 0.9010. This winning system was an ensembled model leveraging the output of IIT-MTL on ClinicalBERT with BioBERT, MT-DNN, and handcrafted medication features. This study demonstrates that IIT-MTL is an effective way to leverage annotated data from related tasks to improve performance on a target task with a limited data set. This contribution opens new avenues of exploration for optimized data set selection to generate more robust and universal contextual representations of text in the clinical domain.

The Coronavirus disease 2019 (COVID-19) global pandemic has transformed almost every facet of human society throughout the world. Against an emerging, highly transmissible disease with no definitive treatment or vaccine, governments worldwide have implemented non-pharmaceutical intervention (NPI) to slow the spread of the virus. Examples of such interventions include community actions (e.g. school closures, restrictions on mass gatherings), individual actions (e.g. mask wearing, self-quarantine), and environmental actions (e.g. public facility cleaning). We present the Worldwide Non-pharmaceutical Interventions Tracker for COVID-19 (WNTRAC), a comprehensive dataset consisting of over 6,000 NPIs implemented worldwide since the start of the pandemic. WNTRAC covers NPIs implemented across 261 countries and territories, and classifies NPI measures into a taxonomy of sixteen NPI types. NPI measures are automatically extracted daily from Wikipedia articles using natural language processing techniques and manually validated to ensure accuracy and veracity. We hope that the dataset is valuable for policymakers, public health leaders, and researchers in modeling and analysis efforts for controlling the spread of COVID-19.

The chemical space of drug-like molecules is vast, motivating the development of generative models that must learn broad chemical distributions, enable conditional generation by capturing structure-property representations, and provide fast molecular generation. Meeting the objectives depends on modeling choices, including the probabilistic modeling approach, the conditional generative formulation, the architecture, and the molecular input representation. To address the challenges, we present STAR-VAE (Selfies-encoded, Transformer-based, AutoRegressive Variational Auto Encoder), a scalable latent-variable framework with a Transformer encoder and an autoregressive Transformer decoder. It is trained on 79 million drug-like molecules from PubChem, using SELFIES to guarantee syntactic validity. The latent-variable formulation enables conditional generation: a property predictor supplies a conditioning signal that is applied consistently to the latent prior, the inference network, and the decoder. Our contributions are: (i) a Transformer-based latent-variable encoder-decoder model trained on SELFIES representations; (ii) a principled conditional latent-variable formulation for property-guided generation; and (iii) efficient finetuning with low-rank adapters (LoRA) in both encoder and decoder, enabling fast adaptation with limited property and activity data. On the GuacaMol and MOSES benchmarks, our approach matches or exceeds baselines, and latent-space analyses reveal smooth, semantically structured representations that support both unconditional exploration and property-aware generation. On the Tartarus benchmarks, the conditional model shifts docking-score distributions toward stronger predicted binding. These results suggest that a modernized, scale-appropriate VAE remains competitive for molecular generation when paired with principled conditioning and parameter-efficient finetuning.

The evolution of AI is advancing rapidly, creating both challenges and opportunities for industry-community collaboration. In this work, we present a novel methodology aiming to facilitate this collaboration through crowdsourcing of AI models. Concretely, we have implemented a system and a process that any organization can easily adopt to host AI competitions. The system allows them to automatically harvest and evaluate the submitted models against in-house proprietary data and also to incorporate them as reusable services in a product.

Quality molecular representations are key to foundation model development in bio-medical research. Previous efforts have typically focused on a single representation or molecular view, which may have strengths or weaknesses on a given task. We develop Multi-view Molecular Embedding with Late Fusion (MMELON), an approach that integrates graph, image and text views in a foundation model setting and may be readily extended to additional representations. Single-view foundation models are each pre-trained on a dataset of up to 200M molecules. The multi-view model performs robustly, matching the performance of the highest-ranked single-view. It is validated on over 120 tasks, including molecular solubility, ADME properties, and activity against G Protein-Coupled receptors (GPCRs). We identify 33 GPCRs that are related to Alzheimer's disease and employ the multi-view model to select strong binders from a compound screen. Predictions are validated through structure-based modeling and identification of key binding motifs.

Large language models applied to vast biological datasets have the potential to transform biology by uncovering disease mechanisms and accelerating drug development. However, current models are often siloed, trained separately on small-molecules, proteins, or transcriptomic data, limiting their ability to capture complex, multi-modal interactions. Effective drug discovery requires computational tools that integrate multiple biological entities while supporting prediction and generation, a challenge existing models struggle to address. For this purpose, we present MAMMAL - Molecular Aligned Multi-Modal Architecture and Language - a versatile method applied to create a multi-task foundation model that learns from large-scale biological datasets across diverse modalities, including proteins, small-molecules, and omics. MAMMAL's structured prompt syntax supports classification, regression, and generation tasks while handling token and scalar inputs and outputs. Evaluated on eleven diverse downstream tasks, it reaches a new state of the art (SOTA) in nine tasks and is comparable to SOTA in two tasks, all within a unified architecture, unlike prior task-specific models. Additionally, we explored Alphafold 3 binding prediction capabilities on antibody-antigen and nanobody-antigen complexes showing significantly better classification performance of MAMMAL in 3 out of 4 targets. The model code and pretrained weights are publicly available at https://github.com/BiomedSciAI/biomed-multi-alignment and https://huggingface.co/ibm/biomed.omics.bl.sm.ma-ted-458m