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Kristofer E. Bouchard

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Machine Learning Neural and Evolutionary Computing Artificial Intelligence Biomolecules Neurons and Cognition

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preprint2026arXiv

Yeti: A compact protein structure tokenizer for reconstruction and multi-modal generation

Multimodal models that jointly reason over protein sequences, structures, and function annotations within a unified representation hold immense potential for integrating multimodal data and generating new proteins with designed functional properties. To utilize transformer architectures, such models require a tokenizer that converts protein structure from continuous atomic coordinates into discrete representations suitable for scalable multimodal training. The quality of such models are fundamentally upper bounded by the fidelity and expressiveness of the underlying tokenized structure. However, existing tokenizers prioritize reconstruction over generative abilities. To address these gaps, we introduce Yeti, a simple and compact protein structure tokenizer based on lookup free quantization and trained end to end with a flow matching objective for multimodal learning. Compared to existing models, Yeti generally achieves the best codebook utilization and token diversity, and second best reconstruction accuracy (with 10x fewer parameters than ESM3) on diverse datasets. To validate Yeti's generative capability, we trained a compact multimodal model jointly over its structure tokens and amino acid sequence entirely from scratch, with no pretrained initialization. The resulting multimodal model generates plausible structures under unconditional cogeneration of protein sequence and structures, achieving comparable results to 10x larger models. Together, these results demonstrate that Yeti is a compact and expressive protein structure tokenizer suitable for training multimodal models that cogenerates highly plausible sequences and structures.

preprint2020arXiv

Critical Point-Finding Methods Reveal Gradient-Flat Regions of Deep Network Losses

Despite the fact that the loss functions of deep neural networks are highly non-convex, gradient-based optimization algorithms converge to approximately the same performance from many random initial points. One thread of work has focused on explaining this phenomenon by characterizing the local curvature near critical points of the loss function, where the gradients are near zero, and demonstrating that neural network losses enjoy a no-bad-local-minima property and an abundance of saddle points. We report here that the methods used to find these putative critical points suffer from a bad local minima problem of their own: they often converge to or pass through regions where the gradient norm has a stationary point. We call these gradient-flat regions, since they arise when the gradient is approximately in the kernel of the Hessian, such that the loss is locally approximately linear, or flat, in the direction of the gradient. We describe how the presence of these regions necessitates care in both interpreting past results that claimed to find critical points of neural network losses and in designing second-order methods for optimizing neural networks.

preprint2018arXiv

Deep learning as a tool for neural data analysis: speech classification and cross-frequency coupling in human sensorimotor cortex

A fundamental challenge in neuroscience is to understand what structure in the world is represented in spatially distributed patterns of neural activity from multiple single-trial measurements. This is often accomplished by learning a simple, linear transformations between neural features and features of the sensory stimuli or motor task. While successful in some early sensory processing areas, linear mappings are unlikely to be ideal tools for elucidating nonlinear, hierarchical representations of higher-order brain areas during complex tasks, such as the production of speech by humans. Here, we apply deep networks to predict produced speech syllables from cortical surface electric potentials recorded from human sensorimotor cortex. We found that deep networks had higher decoding prediction accuracy compared to baseline models, and also exhibited greater improvements in accuracy with increasing dataset size. We further demonstrate that deep network's confusions revealed hierarchical latent structure in the neural data, which recapitulated the underlying articulatory nature of speech motor control. Finally, we used deep networks to compare task-relevant information in different neural frequency bands, and found that the high-gamma band contains the vast majority of information relevant for the speech prediction task, with little-to-no additional contribution from lower-frequencies. Together, these results demonstrate the utility of deep networks as a data analysis tool for neuroscience.

preprint2015arXiv

Bootstrapped Adaptive Threshold Selection for Statistical Model Selection and Estimation

A central goal of neuroscience is to understand how activity in the nervous system is related to features of the external world, or to features of the nervous system itself. A common approach is to model neural responses as a weighted combination of external features, or vice versa. The structure of the model weights can provide insight into neural representations. Often, neural input-output relationships are sparse, with only a few inputs contributing to the output. In part to account for such sparsity, structured regularizers are incorporated into model fitting optimization. However, by imposing priors, structured regularizers can make it difficult to interpret learned model parameters. Here, we investigate a simple, minimally structured model estimation method for accurate, unbiased estimation of sparse models based on Bootstrapped Adaptive Threshold Selection followed by ordinary least-squares refitting (BoATS). Through extensive numerical investigations, we show that this method often performs favorably compared to L1 and L2 regularizers. In particular, for a variety of model distributions and noise levels, BoATS more accurately recovers the parameters of sparse models, leading to more parsimonious explanations of outputs. Finally, we apply this method to the task of decoding human speech production from ECoG recordings.