Recent progress in Graph Neural Networks (GNNs) has greatly enhanced the ability to model complex molecular structures for predicting properties. Nevertheless, molecular data encompasses more than just graph structures, including textual and visual information that GNNs do not handle well. To bridge this gap, we present an innovative framework that utilizes multimodal molecular data to extract insights from Large Language Models (LLMs). We introduce GALLON (Graph Learning from Large Language Model Distillation), a framework that synergizes the capabilities of LLMs and GNNs by distilling multimodal knowledge into a unified Multilayer Perceptron (MLP). This method integrates the rich textual and visual data of molecules with the structural analysis power of GNNs. Extensive experiments reveal that our distilled MLP model notably improves the accuracy and efficiency of molecular property predictions.

Natural language processing (NLP) is utilized in a wide range of fields, where words in text are typically transformed into feature vectors called embeddings. BioConceptVec is a specific example of embeddings tailored for biology, trained on approximately 30 million PubMed abstracts using models such as skip-gram. Generally, word embeddings are known to solve analogy tasks through simple vector arithmetic. For instance, $\mathrm{\textit{king}} - \mathrm{\textit{man}} + \mathrm{\textit{woman}}$ predicts $\mathrm{\textit{queen}}$. In this study, we demonstrate that BioConceptVec embeddings, along with our own embeddings trained on PubMed abstracts, contain information about drug-gene relations and can predict target genes from a given drug through analogy computations. We also show that categorizing drugs and genes using biological pathways improves performance. Furthermore, we illustrate that vectors derived from known relations in the past can predict unknown future relations in datasets divided by year.

The 2024 Index is our most comprehensive to date and arrives at an important moment when AI's influence on society has never been more pronounced. This year, we have broadened our scope to more extensively cover essential trends such as technical advancements in AI, public perceptions of the technology, and the geopolitical dynamics surrounding its development. Featuring more original data than ever before, this edition introduces new estimates on AI training costs, detailed analyses of the responsible AI landscape, and an entirely new chapter dedicated to AI's impact on science and medicine. The AI Index report tracks, collates, distills, and visualizes data related to artificial intelligence (AI). Our mission is to provide unbiased, rigorously vetted, broadly sourced data in order for policymakers, researchers, executives, journalists, and the general public to develop a more thorough and nuanced understanding of the complex field of AI. The AI Index is recognized globally as one of the most credible and authoritative sources for data and insights on artificial intelligence. Previous editions have been cited in major newspapers, including the The New York Times, Bloomberg, and The Guardian, have amassed hundreds of academic citations, and been referenced by high-level policymakers in the United States, the United Kingdom, and the European Union, among other places. This year's edition surpasses all previous ones in size, scale, and scope, reflecting the growing significance that AI is coming to hold in all of our lives.

The first patient living with Elon Musk's Neuralink'brain chip' implant wants the world to know how'amazing' and'rewarding' his clinical trial with the tech has been. Just four months ago, 30-year-old Noland Arbaugh went under the knife for the experimental surgery that would allow him to control computers with his mind. 'I'm really excited to keep going,' Arbaugh, who has been paralyzed from his neck's fourth vertebra down since college, said of his role in Neuralink's human trial. But while the tech company's brain-computer interface has allowed him to race his stepfather in Nintendo's Mario Kart, navigate a computer cursor and more -- all with just his thoughts alone -- technical hurdles still plague the brain chip's functioning. A report on Arbaugh's Neuralink trial said that approximately 85 percent of the chip's tendril-like connections to his brain have come loose, forcing Neuralink staff to retool the system on its software side, as FDA approves trials on a second patient.

Animal behavior serves as a reliable indicator of the adaptation of organisms to their environment and their overall well-being. Through rigorous observation of animal actions and interactions, researchers and observers can glean valuable insights into diverse facets of their lives, encompassing health, social dynamics, ecological relationships, and neuroethological dimensions. Although state-of-the-art deep learning models have demonstrated remarkable accuracy in classifying various forms of animal data, their adoption in animal behavior studies remains limited. This survey article endeavors to comprehensively explore deep learning architectures and strategies applied to the identification of animal behavior, spanning auditory, visual, and audiovisual methodologies. Furthermore, the manuscript scrutinizes extant animal behavior datasets, offering a detailed examination of the principal challenges confronting this research domain. The article culminates in a comprehensive discussion of key research directions within deep learning that hold potential for advancing the field of animal behavior studies.

Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalability. We introduce a transformer-based model that directly generates multi-step synthetic routes as a single string by conditionally predicting each molecule based on all preceding ones. The model accommodates specific conditions such as the desired number of steps and starting materials, outperforming state-of-the-art methods on the PaRoutes dataset with a 2.2x improvement in Top-1 accuracy on the n$_1$ test set and a 3.3x improvement on the n$_5$ test set. It also successfully predicts routes for FDA-approved drugs not included in the training data, showcasing its generalization capabilities. While the current suboptimal diversity of the training set may impact performance on less common reaction types, our approach presents a promising direction towards fully automated retrosynthetic planning.

Elon Musk's Neuralink has been given a green light to implant its brain chip in a second patient after fixing issues that struck during the first human trial. The US Food and Drug Administration (FDA) approved the next person on Monday, signing off on the company's planned updates that included embedding some of the device's ultrathin wires deeper into the brain. Neuralink revealed this month that some of 64 threads detached from the first patient's brain, causing the chip to malfunction - nearly ending the trial that began in January. A report by Reuters cited'five people familiar with the matter' had claimed that this issue had been'known about for years' from animal testing. This is a developing story... more updates to come.

Multiple imputation (MI) models can be improved by including auxiliary covariates (AC), but their performance in high-dimensional data is not well understood. We aimed to develop and compare high-dimensional MI (HDMI) approaches using structured and natural language processing (NLP)-derived AC in studies with partially observed confounders. We conducted a plasmode simulation study using data from opioid vs. non-steroidal anti-inflammatory drug (NSAID) initiators (X) with observed serum creatinine labs (Z2) and time-to-acute kidney injury as outcome. We simulated 100 cohorts with a null treatment effect, including X, Z2, atrial fibrillation (U), and 13 other investigator-derived confounders (Z1) in the outcome generation. We then imposed missingness (MZ2) on 50% of Z2 measurements as a function of Z2 and U and created different HDMI candidate AC using structured and NLP-derived features. We mimicked scenarios where U was unobserved by omitting it from all AC candidate sets. Using LASSO, we data-adaptively selected HDMI covariates associated with Z2 and MZ2 for MI, and with U to include in propensity score models. The treatment effect was estimated following propensity score matching in MI datasets and we benchmarked HDMI approaches against a baseline imputation and complete case analysis with Z1 only. HDMI using claims data showed the lowest bias (0.072). Combining claims and sentence embeddings led to an improvement in the efficiency displaying the lowest root-mean-squared-error (0.173) and coverage (94%). NLP-derived AC alone did not perform better than baseline MI. HDMI approaches may decrease bias in studies with partially observed confounders where missingness depends on unobserved factors.

Widely deployed large language models (LLMs) can produce convincing yet incorrect outputs, potentially misleading users who may rely on them as if they were correct. To reduce such overreliance, there have been calls for LLMs to communicate their uncertainty to end users. However, there has been little empirical work examining how users perceive and act upon LLMs' expressions of uncertainty. We explore this question through a large-scale, pre-registered, human-subject experiment (N=404) in which participants answer medical questions with or without access to responses from a fictional LLM-infused search engine. Using both behavioral and self-reported measures, we examine how different natural language expressions of uncertainty impact participants' reliance, trust, and overall task performance. We find that first-person expressions (e.g., "I'm not sure, but...") decrease participants' confidence in the system and tendency to agree with the system's answers, while increasing participants' accuracy. An exploratory analysis suggests that this increase can be attributed to reduced (but not fully eliminated) overreliance on incorrect answers. While we observe similar effects for uncertainty expressed from a general perspective (e.g., "It's not clear, but..."), these effects are weaker and not statistically significant. Our findings suggest that using natural language expressions of uncertainty may be an effective approach for reducing overreliance on LLMs, but that the precise language used matters. This highlights the importance of user testing before deploying LLMs at scale.

We consider the problem of estimating the average treatment effect (ATE) when both randomized control trial (RCT) data and real-world data (RWD) are available. We decompose the ATE estimand as the difference between a pooled-ATE estimand that integrates RCT and RWD and a bias estimand that captures the conditional effect of RCT enrollment on the outcome. We introduce an adaptive targeted minimum loss-based estimation (A-TMLE) framework to estimate them. We prove that the A-TMLE estimator is root-n-consistent and asymptotically normal. Moreover, in finite sample, it achieves the super-efficiency one would obtain had one known the oracle model for the conditional effect of the RCT enrollment on the outcome. Consequently, the smaller the working model of the bias induced by the RWD is, the greater our estimator's efficiency, while our estimator will always be at least as efficient as an efficient estimator that uses the RCT data only. A-TMLE outperforms existing methods in simulations by having smaller mean-squared-error and 95% confidence intervals. A-TMLE could help utilize RWD to improve the efficiency of randomized trial results without biasing the estimates of intervention effects. This approach could allow for smaller, faster trials, decreasing the time until patients can receive effective treatments.