Large Language Models (LLMs) have made great strides in areas such as language processing and computer vision. Despite the emergence of diverse techniques to improve few-shot learning capacity, current LLMs fall short in handling the languages in biology and chemistry. For example, they are struggling to capture the relationship between molecule structure and pharmacochemical properties. Consequently, the few-shot learning capacity of small-molecule drug modification remains impeded. In this work, we introduced DrugLLM, a LLM tailored for drug design. During the training process, we employed Group-based Molecular Representation (GMR) to represent molecules, arranging them in sequences that reflect modifications aimed at enhancing specific molecular properties. DrugLLM learns how to modify molecules in drug discovery by predicting the next molecule based on past modifications. Extensive computational experiments demonstrate that DrugLLM can generate new molecules with expected properties based on limited examples, presenting a powerful few-shot molecule generation capacity.

Drug discovery is a complex process that involves sequentially screening and examining a vast array of molecules to identify those with the target properties. This process, also referred to as sequential experimentation, faces challenges due to the vast search space, the rarity of target molecules, and constraints imposed by limited data and experimental budgets. To address these challenges, we introduce a human-in-the-loop framework for sequential experiments in drug discovery. This collaborative approach combines human expert knowledge with deep learning algorithms, enhancing the discovery of target molecules within a specified experimental budget. The proposed algorithm processes experimental data to recommend both promising molecules and those that could improve its performance to human experts. Human experts retain the final decision-making authority based on these recommendations and their domain expertise, including the ability to override algorithmic recommendations. We applied our method to drug discovery tasks using real-world data and found that it consistently outperforms all baseline methods, including those which rely solely on human or algorithmic input. This demonstrates the complementarity between human experts and the algorithm. Our results provide key insights into the levels of humans' domain knowledge, the importance of meta-knowledge, and effective work delegation strategies. Our findings suggest that such a framework can significantly accelerate the development of new vaccines and drugs by leveraging the best of both human and artificial intelligence.

Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as limited ability to generalize, and inadequate representation of learning from unlabeled data, especially for tasks specific to molecular structures. To address these limitations, we introduce DIG-Mol, a novel self-supervised graph neural network framework for molecular property prediction. This architecture leverages the power of contrast learning with dual interaction mechanisms and unique molecular graph enhancement strategies. DIG-Mol integrates a momentum distillation network with two interconnected networks to efficiently improve molecular characterization. The framework's ability to extract key information about molecular structure and higher-order semantics is supported by minimizing loss of contrast. We have established DIG-Mol's state-of-the-art performance through extensive experimental evaluation in a variety of molecular property prediction tasks. In addition to demonstrating superior transferability in a small number of learning scenarios, our visualizations highlight DIG-Mol's enhanced interpretability and representation capabilities. These findings confirm the effectiveness of our approach in overcoming challenges faced by traditional methods and mark a significant advance in molecular property prediction.

Randomized trials have traditionally been the gold standard for informed decision-making in medicine, as they allow for unbiased estimation of treatment effects under mild assumptions. However, there is often a significant discrepancy between the patients observed in clinical practice and those enrolled in randomized trials, limiting the generalizability of the trial results [12, 43]. To address this issue, the U.S. Food and Drug Administration advocates for using observational data, as it is usually more representative of the patient population in clinical practice [30, 39]. Yet, a major caveat to this recommendation is that several sources of bias, including hidden confounding, can compromise the causal conclusions drawn from observational data. In light of the inherent limitations of randomized and observational data, it has become a popular strategy to benchmark observational studies against existing randomized trials to assess their quality [4, 13]. The main idea behind this approach is first to emulate the procedures adopted in the randomized trial within the observational study; see e.g.

DNA-encoded libraries (DELs) are a powerful approach for rapidly screening large numbers of diverse compounds. One of the key challenges in using DELs is library design, which involves choosing the building blocks that will be combinatorially combined to produce the final library. In this paper we consider the task of protein-protein interaction (PPI) biased DEL design. To this end, we evaluate several machine learning algorithms on the PPI modulation task and use them as a reward for the proposed GFlowNet-based generative approach. We additionally investigate the possibility of using structural information about building blocks to design a hierarchical action space for the GFlowNet. The observed results indicate that GFlowNets are a promising approach for generating diverse combinatorial library candidates.

Fox News Flash top headlines are here. Check out what's clicking on Foxnews.com. Fake Botox is on the CDC's radar. The U.S. Centers for Disease Control and Prevention (CDC) announced on Friday that it is investigating reports of "a few botulism-like illnesses in several states resulting from botulinum toxin injections (commonly called'Botox') administered in non-medical settings," the agency said in a statement. "We are coordinating a multi-state outbreak investigation," the agency added.

Multimodal artificial intelligence (AI) systems have the potential to enhance clinical decision-making by interpreting various types of medical data. However, the effectiveness of these models across all medical fields is uncertain. Each discipline presents unique challenges that need to be addressed for optimal performance. This complexity is further increased when attempting to integrate different fields into a single model. Here, we introduce an alternative approach to multimodal medical AI that utilizes the generalist capabilities of a large language model (LLM) as a central reasoning engine. This engine autonomously coordinates and deploys a set of specialized medical AI tools. These tools include text, radiology and histopathology image interpretation, genomic data processing, web searches, and document retrieval from medical guidelines. We validate our system across a series of clinical oncology scenarios that closely resemble typical patient care workflows. We show that the system has a high capability in employing appropriate tools (97%), drawing correct conclusions (93.6%), and providing complete (94%), and helpful (89.2%) recommendations for individual patient cases while consistently referencing relevant literature (82.5%) upon instruction. This work provides evidence that LLMs can effectively plan and execute domain-specific models to retrieve or synthesize new information when used as autonomous agents. This enables them to function as specialist, patient-tailored clinical assistants. It also simplifies regulatory compliance by allowing each component tool to be individually validated and approved. We believe, that our work can serve as a proof-of-concept for more advanced LLM-agents in the medical domain.

Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science. Over the last decades, diverse computational techniques have been developed, from using simple physical and chemical properties and molecular fingerprints in statistical models and classical machine learning to advanced deep learning approaches. In this review, we aim to distill insights from current research on employing transformer models for MPP. We analyze the currently available models and explore key questions that arise when training and fine-tuning a transformer model for MPP. These questions encompass the choice and scale of the pre-training data, optimal architecture selections, and promising pre-training objectives. Our analysis highlights areas not yet covered in current research, inviting further exploration to enhance the field's understanding. Additionally, we address the challenges in comparing different models, emphasizing the need for standardized data splitting and robust statistical analysis.

Adverse side effects (ASEs) of drugs, revealed after FDA approval, pose a threat to patient safety. To promptly detect overlooked ASEs, we developed a digital health methodology capable of analyzing massive public data from social media, published clinical research, manufacturers' reports, and ChatGPT. We uncovered ASEs associated with the glucagon-like peptide 1 receptor agonists (GLP-1 RA), a market expected to grow exponentially to $133.5 billion USD by 2030. Using a Named Entity Recognition (NER) model, our method successfully detected 21 potential ASEs overlooked upon FDA approval, including irritability and numbness. Our data-analytic approach revolutionizes the detection of unreported ASEs associated with newly deployed drugs, leveraging cutting-edge AI-driven social media analytics. It can increase the safety of new drugs in the marketplace by unlocking the power of social media to support regulators and manufacturers in the rapid discovery of hidden ASE risks.

A mid-day drunk-dial from a friend has changed one man's life forever. Noland Arbaugh, 29, rose to fame after being revealed as Neuralink's first patient to receive its brain chip, but it all started when his friend called slurring his words in September. Arbaugh was paralyzed eight years ago during a diving accident. The friend called Arbaugh to tell him about Elon Musk opening up human trials and urged him to apply and even helped him fill out the form. Just five months after he was approved for the Neuralink trial, Arbaugh had a cutting edge brain chip embedded in his skull.