Zachary Fox

Pei Zhang, Logan Kearney, Debsindhu Bhowmik et al.

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and materials discovery. Self-supervised pretraining of transformer models requires large-scale datasets, which are often sparsely populated in topical areas such as polymer science. State-of-the-art approaches for polymers conduct data augmentation to generate additional samples but unavoidably incurs extra computational costs. In contrast, large-scale open-source datasets are available for small molecules and provide a potential solution to data scarcity through transfer learning. In this work, we show that using transformers pretrained on small molecules and fine-tuned on polymer properties achieve comparable accuracy to those trained on augmented polymer datasets for a series of benchmark prediction tasks.

Zachary R. Fox, Janet O. Agbaje, Dakotah Maguire et al.

Air pollution is a worldwide public health threat that can cause or exacerbate many illnesses, including respiratory disease, cardiovascular disease, and some cancers. However, epidemiological studies and public health decision-making are stymied by the inability to assess pollution exposure impacts in near real time. To address this, developing accurate digital twins of environmental pollutants will enable timely data-driven analytics - a crucial step in modernizing health policy and decision-making. Although other models predict and analyze fine particulate matter exposure, they often rely on modeled input data sources and data streams that are not regularly updated. Another challenge stems from current models relying on predefined grids. In contrast, our deep-learning approach interpolates surface level PM2.5 concentrations between sparsely distributed US EPA monitoring stations in a grid-free manner. By incorporating additional, readily available datasets - including topographic, meteorological, and land-use data - we improve its ability to predict pollutant concentrations with high spatial and temporal resolution. This enables model querying at any spatial location for rapid predictions without computing over the entire grid. To ensure robustness, we randomize spatial sampling during training to enable our model to perform well in both dense and sparse monitored regions. This model is well suited for near real-time deployment because its lightweight architecture allows for fast updates in response to streaming data. Moreover, model flexibility and scalability allow it to be adapted to various geographical contexts and scales, making it a practical tool for delivering accurate and timely air quality assessments. Its capacity to rapidly evaluate multiple scenarios can be especially valuable for decision-making during public health crises.

Zachary R. Fox, Ayana Ghosh

Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have become standard for predictions, but they face challenges when applied across different datasets due to reliance on correlations between molecular representation and target properties. These approaches typically depend on large datasets to capture the diversity within the chemical space, facilitating a more accurate approximation, interpolation, or extrapolation of the chemical behavior of molecules. In our research, we introduce an active learning approach that discerns underlying cause-effect relationships through strategic sampling with the use of a graph loss function. This method identifies the smallest subset of the dataset capable of encoding the most information representative of a much larger chemical space. The identified causal relations are then leveraged to conduct systematic interventions, optimizing the design task within a chemical space that the models have not encountered previously. While our implementation focused on the QM9 quantum-chemical dataset for a specific design task-finding molecules with a large dipole moment-our active causal learning approach, driven by intelligent sampling and interventions, holds potential for broader applications in molecular, materials design and discovery.

Addis Fuhr, Zachary R. Fox, David Parker et al.

Two-dimensional magnets offer compelling platforms for spintronics and quantum technologies, yet predicting their magnetic ground states, moments, and anisotropy remains challenging. This limitation primarily arises because existing machine-learning representations encode chemical environments without capturing the symmetry or exchange physics that govern magnetism. In this work, we introduce the symmetry-electronic fingerprint (SEF), a physically interpretable representation that encodes crystallographic symmetry operations, Wyckoff-site geometry, together with site-resolved electronic structure. Combined with ensemble learning with random forests, the SEF accurately classifies magnetic ordering while regressing moments alongside anisotropy energies while simultaneously resolving the distinct regimes of itinerant Stoner ferromagnetism from localized superexchange. What sets the SEF-trained models apart is that regions of elevated model uncertainty are not a failure but a diagnostic, identifying materials where these mechanisms compete. First-principles calculations on Co- and Ni-based halides and oxides confirm that these regions correspond to genuine near-degenerate FM and AFM phases with magnetic frustration, suppressed anisotropy, and emergent non-collinear ordering. By encoding symmetry together with exchange physics directly into the representation unlike conventional descriptors, the SEF transforms model uncertainty into a compass pointing toward two-dimensional materials where small perturbations drive transitions between collinear, frustrated, or non-collinear magnetic phases.

Javier E Santos, Zachary R. Fox, Nicholas Lubbers et al.

Typical generative diffusion models rely on a Gaussian diffusion process for training the backward transformations, which can then be used to generate samples from Gaussian noise. However, real world data often takes place in discrete-state spaces, including many scientific applications. Here, we develop a theoretical formulation for arbitrary discrete-state Markov processes in the forward diffusion process using exact (as opposed to variational) analysis. We relate the theory to the existing continuous-state Gaussian diffusion as well as other approaches to discrete diffusion, and identify the corresponding reverse-time stochastic process and score function in the continuous-time setting, and the reverse-time mapping in the discrete-time setting. As an example of this framework, we introduce ``Blackout Diffusion'', which learns to produce samples from an empty image instead of from noise. Numerical experiments on the CIFAR-10, Binarized MNIST, and CelebA datasets confirm the feasibility of our approach. Generalizing from specific (Gaussian) forward processes to discrete-state processes without a variational approximation sheds light on how to interpret diffusion models, which we discuss.