Clinical trials are pivotal for developing new medical treatments, yet they typically pose some risks such as patient mortality, adverse events, and enrollment failure that waste immense efforts spanning over a decade. Applying artificial intelligence (AI) to forecast or simulate key events in clinical trials holds great potential for providing insights to guide trial designs. However, complex data collection and question definition requiring medical expertise and a deep understanding of trial designs have hindered the involvement of AI thus far. This paper tackles these challenges by presenting a comprehensive suite of meticulously curated AIready datasets covering multi-modal data (e.g., drug molecule, disease code, text, categorical/numerical features) and 8 crucial prediction challenges in clinical trial design, encompassing prediction of trial duration, patient dropout rate, serious adverse event, mortality rate, trial approval outcome, trial failure reason, drug dose finding, design of eligibility criteria. Furthermore, we provide basic validation methods for each task to ensure the datasets' usability and reliability. We anticipate that the availability of such open-access datasets will catalyze the development of advanced AI approaches for clinical trial design, ultimately advancing clinical trial research and accelerating medical solution development.

Mathematical problem solving is an important skill for Large Language Models (LLMs), both as an important capability and a proxy for a range of reasoning abilities. Existing benchmarks probe a diverse set of skills, but they yield aggregate accuracy metrics, obscuring specific abilities or weaknesses. Furthermore, they are difficult to extend with new problems, risking data contamination over time. To address these challenges, we propose MathCAMPS: a method to synthesize high-quality mathematical problems at scale, grounded on 44 fine-grained "standards" from the Mathematics Common Core (CC) Standard for K-8 grades. We encode each standard in a formal grammar, allowing us to sample diverse symbolic problems and their answers. We then use LLMs to realize the symbolic problems into word problems. We propose a cycle-consistency method for validating problem faithfulness. Finally, we derive follow-up questions from symbolic structures and convert them into follow-up word problems - a novel task of mathematical dialogue that probes for robustness in understanding. Experiments on 23 LLMs show surprising failures even in the strongest models (in particular when asked simple follow-up questions). Moreover, we evaluate training checkpoints of Pythia 12B on MathCAMPS, allowing us to analyze when particular mathematical skills develop during its training. Our framework enables the community to reproduce and extend our pipeline for a fraction of the typical cost of building new high-quality datasets.

This paper presents RADAR-Robust Adversarial Detection via Adversarial Retraining-an approach designed to enhance the robustness of adversarial detectors against adaptive attacks, while maintaining classifier performance. An adaptive attack is one where the attacker is aware of the defenses and adapts their strategy accordingly. Our proposed method leverages adversarial training to reinforce the ability to detect attacks, without compromising clean accuracy. During the training phase, we integrate into the dataset adversarial examples, which were optimized to fool both the classifier and the adversarial detector, enabling the adversarial detector to learn and adapt to potential attack scenarios. Experimental evaluations on the CIFAR-10 and SVHN datasets demonstrate that our proposed algorithm significantly improves a detector's ability to accurately identify adaptive adversarial attacks -- without sacrificing clean accuracy.

Recent successes in virtual screening have been made possible by large models and extensive chemical libraries. However, combining these elements is challenging: the larger the model, the more expensive it is to run, making ultra-large libraries unfeasible. To address this, we developed a target-agnostic, efficacy-based molecule search model, which allows us to find structurally dissimilar molecules with similar biological activities. We used the best practices to design fast retrieval system, based on processor-optimized SIMD instructions, enabling us to screen the ultra-large 40B Enamine REAL library with 100\% recall rate. We extensively benchmarked our model and several state-of-the-art models for both speed performance and retrieval quality of novel molecules.

Virtual Screening (VS) of vast compound libraries guided by Artificial Intelligence (AI) models is a highly productive approach to early drug discovery. Data splitting is crucial for better benchmarking of such AI models. Traditional random data splits produce similar molecules between training and test sets, conflicting with the reality of VS libraries which mostly contain structurally distinct compounds. Scaffold split, grouping molecules by shared core structure, is widely considered to reflect this real-world scenario. However, here we show that the scaffold split also overestimates VS performance. The reason is that molecules with different chemical scaffolds are often similar, which hence introduces unrealistically high similarities between training molecules and test molecules following a scaffold split. Our study examined three representative AI models on 60 NCI-60 datasets, each with approximately 30,000 to 50,000 molecules tested on a different cancer cell line. Each dataset was split with three methods: scaffold, Butina clustering and the more accurate Uniform Manifold Approximation and Projection (UMAP) clustering. Regardless of the model, model performance is much worse with UMAP splits from the results of the 2100 models trained and evaluated for each algorithm and split. These robust results demonstrate the need for more realistic data splits to tune, compare, and select models for VS. For the same reason, avoiding the scaffold split is also recommended for other molecular property prediction problems. The code to reproduce these results is available at https://github.com/ScaffoldSplitsOverestimateVS

This paper examines an online multi-task learning (OMTL) method, which processes data sequentially to predict labels across related tasks. The framework learns task weights and their relatedness concurrently. Unlike previous models that assumed static task relatedness, our approach treats tasks as initially independent, updating their relatedness iteratively using newly calculated weight vectors. We introduced three rules to update the task relatedness matrix: OMTLCOV, OMTLLOG, and OMTLVON, and compared them against a conventional method (CMTL) that uses a fixed relatedness value. Performance evaluations on three datasets a spam dataset and two EEG datasets from construction workers under varying conditions demonstrated that our OMTL methods outperform CMTL, improving accuracy by 1% to 3% on EEG data, and maintaining low error rates around 12% on the spam dataset.

Speech contains information that is clinically relevant to some diseases, which has the potential to be used for health assessment. Recent work shows an interest in applying deep learning algorithms, especially pretrained large speech models to the applications of Automatic Speech Assessment. One question that has not been explored is how these models output the results based on their inputs. In this work, we train and compare two configurations of Audio Spectrogram Transformer in the context of Voice Disorder Detection and apply the attention rollout method to produce model relevance maps, the computed relevance of the spectrogram regions when the model makes predictions. We use these maps to analyse how models make predictions in different conditions and to show that the spread of attention is reduced as a model is finetuned, and the model attention is concentrated on specific phoneme regions.

Convolutional Neural Network (CNN) models often lack the ability to incorporate human input, which can be addressed by Augmented Reality (AR) headsets. However, current AR headsets face limitations in processing power, which has prevented researchers from performing real-time, complex image recognition tasks using CNNs in AR headsets. This paper presents a method to deploy CNN models on AR headsets by training them on computers and transferring the optimized weight matrices to the headset. The approach transforms the image data and CNN layers into a one-dimensional format suitable for the AR platform. We demonstrate this method by training the LeNet-5 CNN model on the MNIST dataset using PyTorch and deploying it on a HoloLens AR headset. The results show that the model maintains an accuracy of approximately 98%, similar to its performance on a computer. This integration of CNN and AR enables real-time image processing on AR headsets, allowing for the incorporation of human input into AI models.

Maintaining accurate, up-to-date maps is important in any dynamic urban landscape, supporting various aspects of modern society, such as urban planning, navigation, and emergency response. However, traditional (i.e. largely manual) map production and crowdsourced mapping methods still struggle to keep pace with rapid changes in the built environment. Such manual mapping workflows are time-consuming and prone to human errors, leading to early obsolescence and/or the need for extensive auditing. The current map updating process in OpenStreetMap provides an example of this limitation, relying on numerous manual steps in its online map updating workflow. To address this, there is a need to explore automating the entire end-to-end map up-dating process. Tech giants such as Google and Microsoft have already started investigating Machine Learning (ML) techniques to tackle this contemporary mapping problem. This paper offers an analysis of these ML approaches, focusing on their application to updating Open-StreetMap in particular. By analysing the current state-of-the-art in this field, this study identi-fies some key research gaps and introduces DeepMapper as a practical solution for advancing the automatic online map updating process in the future.

Our society collects data on people for a wide range of applications, from building a census for policy evaluation to running meaningful clinical trials. To collect data, we typically sample individuals with the goal of accurately representing a population of interest. However, current sampling processes often collect data opportunistically from data sources, which can lead to datasets that are biased and not representative, i.e., the collected dataset does not accurately reflect the distribution of demographics of the true population. This is a concern because subgroups within the population can be under- or over-represented in a dataset, which may harm generalizability and lead to an unequal distribution of benefits and harms from downstream tasks that use such datasets (e.g., algorithmic bias in medical decision-making algorithms). In this paper, we assess the relationship between dataset representativeness and group-fairness of classifiers trained on that dataset. We demonstrate that there is a natural tension between dataset representativeness and classifier fairness; empirically we observe that training datasets with better representativeness can frequently result in classifiers with higher rates of unfairness. We provide some intuition as to why this occurs via a set of theoretical results in the case of univariate classifiers. We also find that over-sampling underrepresented groups can result in classifiers which exhibit greater bias to those groups. Lastly, we observe that fairness-aware sampling strategies (i.e., those which are specifically designed to select data with high downstream fairness) will often over-sample members of majority groups. These results demonstrate that the relationship between dataset representativeness and downstream classifier fairness is complex; balancing these two quantities requires special care from both model- and dataset-designers.