Ewa M. Nowara

Shraman Pramanick, Ewa M. Nowara, Joshua Gleason et al.

Predicting the geographic location (geo-localization) from a single ground-level RGB image taken anywhere in the world is a very challenging problem. The challenges include huge diversity of images due to different environmental scenarios, drastic variation in the appearance of the same location depending on the time of the day, weather, season, and more importantly, the prediction is made from a single image possibly having only a few geo-locating cues. For these reasons, most existing works are restricted to specific cities, imagery, or worldwide landmarks. In this work, we focus on developing an efficient solution to planet-scale single-image geo-localization. To this end, we propose TransLocator, a unified dual-branch transformer network that attends to tiny details over the entire image and produces robust feature representation under extreme appearance variations. TransLocator takes an RGB image and its semantic segmentation map as inputs, interacts between its two parallel branches after each transformer layer, and simultaneously performs geo-localization and scene recognition in a multi-task fashion. We evaluate TransLocator on four benchmark datasets - Im2GPS, Im2GPS3k, YFCC4k, YFCC26k and obtain 5.5%, 14.1%, 4.9%, 9.9% continent-level accuracy improvement over the state-of-the-art. TransLocator is also validated on real-world test images and found to be more effective than previous methods.

Ewa M. Nowara, Pedro O. Pinheiro, Sai Pooja Mahajan et al.

We present NEBULA, the first latent 3D generative model for scalable generation of large molecular libraries around a seed compound of interest. Such libraries are crucial for scientific discovery, but it remains challenging to generate large numbers of high quality samples efficiently. 3D-voxel-based methods have recently shown great promise for generating high quality samples de novo from random noise (Pinheiro et al., 2023). However, sampling in 3D-voxel space is computationally expensive and use in library generation is prohibitively slow. Here, we instead perform neural empirical Bayes sampling (Saremi & Hyvarinen, 2019) in the learned latent space of a vector-quantized variational autoencoder. NEBULA generates large molecular libraries nearly an order of magnitude faster than existing methods without sacrificing sample quality. Moreover, NEBULA generalizes better to unseen drug-like molecules, as demonstrated on two public datasets and multiple recently released drugs. We expect the approach herein to be highly enabling for machine learning-based drug discovery. The code is available at https://github.com/prescient-design/nebula

Patricia Suriana, Joshua A. Rackers, Ewa M. Nowara et al.

Machine learning models for 3D molecular property prediction typically rely on atom-based representations, which may overlook subtle physical information. Electron density maps -- the direct output of X-ray crystallography and cryo-electron microscopy -- offer a continuous, physically grounded alternative. We compare three voxel-based input types for 3D convolutional neural networks (CNNs): atom types, raw electron density, and density gradient magnitude, across two molecular tasks -- protein-ligand binding affinity prediction (PDBbind) and quantum property prediction (QM9). We focus on voxel-based CNNs because electron density is inherently volumetric, and voxel grids provide the most natural representation for both experimental and computed densities. On PDBbind, all representations perform similarly with full data, but in low-data regimes, density-based inputs outperform atom types, while a shape-based baseline performs comparably -- suggesting that spatial occupancy dominates this task. On QM9, where labels are derived from Density Functional Theory (DFT) but input densities from a lower-level method (XTB), density-based inputs still outperform atom-based ones at scale, reflecting the rich structural and electronic information encoded in density. Overall, these results highlight the task- and regime-dependent strengths of density-derived inputs, improving data efficiency in affinity prediction and accuracy in quantum property modeling.

Ewa M. Nowara, Joshua Rackers, Patricia Suriana et al.

Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality 3D molecules. However, these models are complex, difficult to train, and scale poorly. We investigate whether non-equivariant convolutional neural networks (CNNs) trained with rotation augmentations can learn equivariance and match the performance of equivariant models. We derive a loss decomposition that separates prediction error from equivariance error, and evaluate how model size, dataset size, and training duration affect performance across denoising, molecule generation, and property prediction. To our knowledge, this is the first study to analyze learned equivariance in generative tasks.

Daniel McDuff, Ewa Nowara

What breathes life into an embodied agent or avatar? While body motions such as facial expressions, speech and gestures have been well studied, relatively little attention has been applied to subtle changes due to underlying physiology. We argue that subtle pulse signals are important for creating more lifelike and less disconcerting avatars. We propose a method for animating blood flow patterns, based on a data-driven physiological model that can be used to directly augment the appearance of synthetic avatars and photo-realistic faces. While the changes are difficult for participants to "see", they significantly more frequently select faces with blood flow as more anthropomorphic and animated than faces without blood flow. Furthermore, by manipulating the frequency of the heart rate in the underlying signal we can change the perceived arousal of the character.

Ewa Nowara, Daniel McDuff, Ashok Veeraraghavan

Attention is a powerful concept in computer vision. End-to-end networks that learn to focus selectively on regions of an image or video often perform strongly. However, other image regions, while not necessarily containing the signal of interest, may contain useful context. We present an approach that exploits the idea that statistics of noise may be shared between the regions that contain the signal of interest and those that do not. Our technique uses the inverse of an attention mask to generate a noise estimate that is then used to denoise temporal observations. We apply this to the task of camera-based physiological measurement. A convolutional attention network is used to learn which regions of a video contain the physiological signal and generate a preliminary estimate. A noise estimate is obtained by using the pixel intensities in the inverse regions of the learned attention mask, this in turn is used to refine the estimate of the physiological signal. We perform experiments on two large benchmark datasets and show that this approach produces state-of-the-art results, increasing the signal-to-noise ratio by up to 5.8 dB, reducing heart rate and breathing rate estimation error by as much as 30%, recovering subtle pulse waveform dynamics, and generalizing from RGB to NIR videos without retraining.