Alex Chan

Ryan-Rhys Griffiths, Leo Klarner, Henry B. Moss et al. · cambridge

We introduce GAUCHE, a library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantages for uncertainty quantification and Bayesian optimisation. Extending Gaussian processes to chemical representations, however, is nontrivial, necessitating kernels defined over structured inputs such as graphs, strings and bit vectors. By defining such kernels in GAUCHE, we seek to open the door to powerful tools for uncertainty quantification and Bayesian optimisation in chemistry. Motivated by scenarios frequently encountered in experimental chemistry, we showcase applications for GAUCHE in molecular discovery and chemical reaction optimisation. The codebase is made available at https://github.com/leojklarner/gauche

Mohamed Tarraf, Alex Chan, Alex Yakovlev et al.

Binary Neural Networks (BNNs) offer a low-complexity and energy-efficient alternative to traditional full-precision neural networks by constraining their weights and activations to binary values. However, their discrete, highly non-linear behavior makes them difficult to explain, validate and formally verify. As a result, BNNs remain largely opaque, limiting their suitability in safety-critical domains, where causal transparency and behavioral guarantees are essential. In this work, we introduce a Petri net (PN)-based framework that captures the BNN's internal operations as event-driven processes. By "eventizing" their operations, we expose their causal relationships and dependencies for a fine-grained analysis of concurrency, ordering, and state evolution. Here, we construct modular PN blueprints for core BNN components including activation, gradient computation and weight updates, and compose them into a complete system-level model. We then validate the composed PN against a reference software-based BNN, verify it against reachability and structural checks to establish 1-safeness, deadlock-freeness, mutual exclusion and correct-by-construction causal sequencing, before we assess its scalability and complexity at segment, component, and system levels using the automated measurement tools in Workcraft. Overall, this framework enables causal introspection of transparent and event-driven BNNs that are amenable to formal reasoning and verification.

Harshita Sharma, Maxwell C. Reynolds, Valentina Salvatelli et al.

AI-assisted report generation offers the opportunity to reduce radiologists' workload stemming from expanded screening guidelines, complex cases and workforce shortages, while maintaining diagnostic accuracy. In addition to describing pathological findings in chest X-ray reports, interpreting lines and tubes (L&T) is demanding and repetitive for radiologists, especially with high patient volumes. We introduce MAIRA-X, a clinically evaluated multimodal AI model for longitudinal chest X-ray (CXR) report generation, that encompasses both clinical findings and L&T reporting. Developed using a large-scale, multi-site, longitudinal dataset of 3.1 million studies (comprising 6 million images from 806k patients) from Mayo Clinic, MAIRA-X was evaluated on three holdout datasets and the public MIMIC-CXR dataset, where it significantly improved AI-generated reports over the state of the art on lexical quality, clinical correctness, and L&T-related elements. A novel L&T-specific metrics framework was developed to assess accuracy in reporting attributes such as type, longitudinal change and placement. A first-of-its-kind retrospective user evaluation study was conducted with nine radiologists of varying experience, who blindly reviewed 600 studies from distinct subjects. The user study found comparable rates of critical errors (3.0% for original vs. 4.6% for AI-generated reports) and a similar rate of acceptable sentences (97.8% for original vs. 97.4% for AI-generated reports), marking a significant improvement over prior user studies with larger gaps and higher error rates. Our results suggest that MAIRA-X can effectively assist radiologists, particularly in high-volume clinical settings.

Peilong Wang, Timothy L. Kline, Andy D. Missert et al.

Automated segmentation tools often encounter accuracy and adaptability issues when applied to images of different pathology. The purpose of this study is to explore the feasibility of building a workflow to efficiently route images to specifically trained segmentation models. By implementing a deep learning classifier to automatically classify the images and route them to appropriate segmentation models, we hope that our workflow can segment the images with different pathology accurately. The data we used in this study are 350 CT images from patients affected by polycystic liver disease and 350 CT images from patients presenting with liver metastases from colorectal cancer. All images had the liver manually segmented by trained imaging analysts. Our proposed adaptive segmentation workflow achieved a statistically significant improvement for the task of total liver segmentation compared to the generic single segmentation model (non-parametric Wilcoxon signed rank test, n=100, p-value << 0.001). This approach is applicable in a wide range of scenarios and should prove useful in clinical implementations of segmentation pipelines.