Medication recommendation is a crucial task in healthcare, especially for patients with complex medical conditions. However, existing methods often struggle to effectively balance the reuse of historical medications with the introduction of new drugs in response to the changing patient conditions. In order to address this challenge, we propose an Adaptively Responsive network for Medication Recommendation ( ARMR), a new method which incorporates 1) a piecewise temporal learning component that distinguishes between recent and distant patient history, enabling more nuanced temporal understanding, and 2) an adaptively responsive mechanism that dynamically adjusts attention to new and existing drugs based on the patient's current health state and medication history. Experiments on the MIMIC-III and MIMIC-IV datasets indicate that ARMR has better performance compared with the state-of-the-art baselines in different evaluation metrics, which contributes to more personalized and accurate medication recommendations. The source code is publicly avaiable at: https://github.com/seucoin/armr2.

Developing new drugs to treat illnesses has typically been a slow and expensive process. However, a team of researchers at the University of Waterloo uses machine learning to speed up the development time. The Waterloo research team has created "Imagand," a generative artificial intelligence model that assesses existing information about potential drugs and then suggests their potential properties. Trained on and tested against existing drug data, Imagand successfully predicts important properties of different drugs that have already been independently verified in lab studies, demonstrating the AI's accuracy. Traditionally, bringing a successful drug candidate to market can cost between US 2 billion and US 3 billion and take over a decade to complete.

Repositioning drug-disease relationships has always been a hot field of research. However, actual cases of biologically validated drug relocation remain very limited, and existing models have not yet fully utilized the structural information of the drug. Furthermore, most repositioning models are only used to complete the relationship matrix, and their practicality is poor when dealing with drug cold start problems. This paper proposes a structure-enhanced multimodal relationship prediction model (SMRP). SMPR is based on the SMILE structure of the drug, using the Mol2VEC method to generate drug embedded representations, and learn disease embedded representations through heterogeneous network graph neural networks. Ultimately, a drug-disease relationship matrix is constructed. In addition, to reduce the difficulty of users' use, SMPR also provides a cold start interface based on structural similarity based on reposition results to simply and quickly predict drug-related diseases. The repositioning ability and cold start capability of the model are verified from multiple perspectives. While the AUC and ACUPR scores of repositioning reach 99% and 61% respectively, the AUC of cold start achieve 80%. In particular, the cold start Recall indicator can reach more than 70%, which means that SMPR is more sensitive to positive samples. Finally, case analysis is used to verify the practical value of the model and visual analysis directly demonstrates the improvement of the structure to the model. For quick use, we also provide local deployment of the model and package it into an executable program.

Predicting drug-drug interaction (DDI) plays an important role in pharmacology and healthcare for identifying potential adverse interactions and beneficial combination therapies between drug pairs. Recently, a flurry of graph learning methods have been introduced to predict drug-drug interactions. However, evaluating existing methods has several limitations, such as the absence of a unified comparison framework for DDI prediction methods, lack of assessments in meaningful real-world scenarios, and insufficient exploration of side information usage. In order to address these unresolved limitations in the literature, we propose a DDI prediction benchmark on graph learning. We first conduct unified evaluation comparison among existing methods. To meet realistic scenarios, we further evaluate the performance of different methods in settings with new drugs involved and examine the performance across different DDI types. Component analysis is conducted on the biomedical network to better utilize side information. Through this work, we hope to provide more insights for the problem of DDI prediction. Our implementation and data is open-sourced at https://anonymous.4open.science/r/DDI-Benchmark-ACD9/.

An artificial intelligence system can now determine not only how proteins fold but also how they interact with other proteins, drug molecules or DNA. Biochemists and pharmaceutical researchers say the tool has the potential to vastly speed up their work, such as helping to discover new drugs. Proteins, which play many important roles in living things, are made up of chains of amino acids, but their complex 3D shapes are difficult to predict. How this moment for AI will change society forever (and how it won't) The AI company DeepMind first announced in 2020 that its AlphaFold AI could accurately predict protein structure from amino acid sequences, solving one of the biggest challenges in biology. By the middle of 2021, the company said that it had mapped 98.5 per cent of the proteins in the human body.

Adverse drug-drug interactions~(DDIs) can compromise the effectiveness of concurrent drug administration, posing a significant challenge in healthcare. As the development of new drugs continues, the potential for unknown adverse effects resulting from DDIs becomes a growing concern. Traditional computational methods for DDI prediction may fail to capture interactions for new drugs due to the lack of knowledge. In this paper, we introduce a new problem setup as zero-shot DDI prediction that deals with the case of new drugs. Leveraging textual information from online databases like DrugBank and PubChem, we propose an innovative approach TextDDI with a language model-based DDI predictor and a reinforcement learning~(RL)-based information selector, enabling the selection of concise and pertinent text for accurate DDI prediction on new drugs. Empirical results show the benefits of the proposed approach on several settings including zero-shot and few-shot DDI prediction, and the selected texts are semantically relevant. Our code and data are available at \url{https://github.com/zhufq00/DDIs-Prediction}.

Most existing methods for predicting drug-drug interactions (DDI) predominantly concentrate on capturing the explicit relationships among drugs, overlooking the valuable implicit correlations present between drug pairs (DPs), which leads to weak predictions. To address this issue, this paper introduces a hierarchical multi-relational graph representation learning (HMGRL) approach. Within the framework of HMGRL, we leverage a wealth of drug-related heterogeneous data sources to construct heterogeneous graphs, where nodes represent drugs and edges denote clear and various associations. The relational graph convolutional network (RGCN) is employed to capture diverse explicit relationships between drugs from these heterogeneous graphs. Additionally, a multi-view differentiable spectral clustering (MVDSC) module is developed to capture multiple valuable implicit correlations between DPs. Within the MVDSC, we utilize multiple DP features to construct graphs, where nodes represent DPs and edges denote different implicit correlations. Subsequently, multiple DP representations are generated through graph cutting, each emphasizing distinct implicit correlations. The graph-cutting strategy enables our HMGRL to identify strongly connected communities of graphs, thereby reducing the fusion of irrelevant features. By combining every representation view of a DP, we create high-level DP representations for predicting DDIs. Two genuine datasets spanning three distinct tasks are adopted to gauge the efficacy of our HMGRL. Experimental outcomes unequivocally indicate that HMGRL surpasses several leading-edge methods in performance.

As the UK hosts the first global AI safety summit, Guardian science editor Ian Sample joins Madeleine Finlay to look on the bright side and consider some of the huge benefits AI could bring to science.

PsychoGenics CEO Emer Leahy of Paramus, New Jersey, explains how the first potential AI-discovered treatment for schizophrenia was developed through machine learning. Fox News Digital spoke with her. Artificial intelligence is increasingly moving into the health care arena and helping to streamline medical processes -- including the creation of new drugs. Insilico Medicine, an AI-driven biotech company based in Hong Kong and in New York City, recently announced that its new AI-designed drug for COVID-19 has entered Phase I clinical trials. This oral drug is a treatment, not a vaccine.

Relation-aware graph structure embedding is promising for predicting multi-relational drug-drug interactions (DDIs). Typically, most existing methods begin by constructing a multi-relational DDI graph and then learning relation-aware graph structure embeddings (RaGSEs) of drugs from the DDI graph. Nevertheless, most existing approaches are usually limited in learning RaGSEs of new drugs, leading to serious over-fitting when the test DDIs involve such drugs. To alleviate this issue, we propose a novel DDI prediction method based on relation-aware graph structure embedding with co-contrastive learning, RaGSECo. The proposed RaGSECo constructs two heterogeneous drug graphs: a multi-relational DDI graph and a multi-attribute drug-drug similarity (DDS) graph. The two graphs are used respectively for learning and propagating the RaGSEs of drugs, aiming to ensure all drugs, including new ones, can possess effective RaGSEs. Additionally, we present a novel co-contrastive learning module to learn drug-pairs (DPs) representations. This mechanism learns DP representations from two distinct views (interaction and similarity views) and encourages these views to supervise each other collaboratively to obtain more discriminative DP representations. We evaluate the effectiveness of our RaGSECo on three different tasks using two real datasets. The experimental results demonstrate that RaGSECo outperforms existing state-of-the-art prediction methods.