Publications

High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are challenging to model analytically. To address this gap, we present a novel hybrid physics-machine learning framework that integrates differentiable physical simulations with neural networks. By leveraging automatic differentiation throughout the simulation pipeline, our method enables gradient-based joint optimization of physical parameters and neural network components representing experimental variables, offering superior scalability compared to traditional second-order methods. We demonstrate this framework through application to three-dimensional electron diffraction (3D-ED) structure refinement, where our approach learns complex thickness distributions directly from diffraction data rather than relying on simplified geometric models. This method achieves state-of-the-art refinement performance across synthetic and experimental datasets, recovering atomic positions, thermal displacements, and thickness profiles with high fidelity. The modular architecture proposed can naturally be extended to accommodate additional physical phenomena and extended to other electron microscopy techniques. This establishes differentiable hybrid modeling as a powerful new paradigm for quantitative electron microscopy, where experimental complexities have historically limited analysis.

Automated planetary transit detection has become vital to identify and prioritize candidates for expert analysis and verification given the scale of modern telescopic surveys. Current methods for short-period exoplanet detection work effectively due to periodicity in the transit signals, but a robust approach for detecting single-transit events is lacking. However, volunteer-labeled transits collected by the Planet Hunters TESS (PHT) project now provide an unprecedented opportunity to investigate a data-driven approach to long-period exoplanet detection. In this work, we train a 1D convolutional neural network to classify planetary transits using PHT volunteer scores as training data. We find that this model recovers planet candidates (TESS objects of interest; TOIs) at a precision and recall rate exceeding those of volunteers, with a 20% improvement in the area under the precision-recall curve and 10% more TOIs identified in the top 500 predictions on average per sector. Importantly, the model also recovers almost all planet candidates found by volunteers but missed by current automated methods (PHT community TOIs). Finally we retrospectively utilise the model to simulate live deployment in PHT to reprioritize candidates for analysis. We also find that multiple promising planet candidates, originally missed by PHT, would have been found using our approach, showing promise for upcoming real-world deployment.

We propose semantic entropy probes (SEPs), a cheap and reliable method for uncertainty quantification in Large Language Models (LLMs). Hallucinations, which are plausible-sounding but factually incorrect and arbitrary model generations, present a major challenge to the practical adoption of LLMs. Recent work by Farquhar et al. (2024) proposes semantic entropy (SE), which can detect hallucinations by estimating uncertainty in the space semantic meaning for a set of model generations. However, the 5-to-10-fold increase in computation cost associated with SE computation hinders practical adoption. To address this, we propose SEPs, which directly approximate SE from the hidden states of a single generation. SEPs are simple to train and do not require sampling multiple model generations at test time, reducing the overhead of semantic uncertainty quantification to almost zero. We show that SEPs retain high performance for hallucination detection and generalize better to out-of-distribution data than previous probing methods that directly predict model accuracy. Our results across models and tasks suggest that model hidden states capture SE, and our ablation studies give further insights into the token positions and model layers for which this is the case.

Accurate estimation of thermospheric density is critical for precise modeling of satellite drag forces in low Earth orbit (LEO). Improving this estimation is crucial to tasks such as state estimation, collision avoidance, and re-entry calculations. The largest source of uncertainty in determining thermospheric density is modeling the effects of space weather driven by solar and geomagnetic activity. Current operational models rely on ground-based proxy indices which imperfectly correlate with the complexity of solar outputs and geomagnetic responses. In this work, we directly incorporate NASA’s Solar Dynamics Observatory (SDO) extreme ultraviolet (EUV) spectral images into a neural thermospheric density model to determine whether the predictive performance of the model is increased by using space-based EUV imagery data instead of, or in addition to, the ground-based proxy indices. We demonstrate that EUV imagery can enable predictions with much higher temporal resolution and replace ground-based proxies while significantly increasing performance relative to current operational models. Our method paves the way for assimilating EUV image data into operational thermospheric density forecasting models for use in LEO satellite navigation processes.

We introduce BatchGFN—a novel approach for pool-based active learning that uses generative flow networks to sample sets of data points proportional to a batch reward. With an appropriate reward function to quantify the utility of acquiring a batch, such as the joint mutual information between the batch and the model parameters, BatchGFN is able to construct highly informative batches for active learning in a principled way. We show our approach enables sampling near-optimal utility batches at inference time with a single forward pass per point in the batch in toy regression problems. This alleviates the computational complexity of batch-aware algorithms and removes the need for greedy approximations to find maximizers for the batch reward. We also present early results for amortizing training across acquisition steps, which will enable scaling to real-world tasks.

Automated planetary transit detection has become vital to prioritize candidates for expert analysis given the scale of modern telescopic surveys. While current methods for short-period exoplanet detection work effectively due to periodicity in the light curves, there lacks a robust approach for detecting single-transit events. However, volunteer-labelled transits recently collected by the Planet Hunters TESS (PHT) project now provide an unprecedented opportunity to investigate a data-driven approach to long-period exoplanet detection. In this work, we train a 1-D convolutional neural network to classify planetary transits using PHT volunteer scores as training data. We find using volunteer scores significantly improves performance over synthetic data, and enables the recovery of known planets at a precision and rate matching that of the volunteers. Importantly, the model also recovers transits found by volunteers but missed by current automated methods.

A key bottleneck for material discovery is synthesis. While significant advances have been made in computational material design, synthesis pathways are still often determined through trial and error. In this work, we develop a method that predicts the major product of solid-state reactions. The main advance presented here is the construction of fixed-length, learned representations of reactions. Precursors are represented as nodes on a “reaction graph”, and message-passing operations between nodes are used to embody the interactions between precursors in the reaction mixture. We show that this deep learning framework not only outperforms baseline methods but also more reliably assesses the uncertainty in its predictions. Moreover, our approach establishes a quantitative metric for inorganic reaction similarity, allowing the user to explain model predictions and retrieve relevant literature sources.