Kevin Wu

Kevin E. Wu, Kevin K. Yang, Rianne van den Berg et al. · microsoft-research

The ability to computationally generate novel yet physically foldable protein structures could lead to new biological discoveries and new treatments targeting yet incurable diseases. Despite recent advances in protein structure prediction, directly generating diverse, novel protein structures from neural networks remains difficult. In this work, we present a new diffusion-based generative model that designs protein backbone structures via a procedure that mirrors the native folding process. We describe protein backbone structure as a series of consecutive angles capturing the relative orientation of the constituent amino acid residues, and generate new structures by denoising from a random, unfolded state towards a stable folded structure. Not only does this mirror how proteins biologically twist into energetically favorable conformations, the inherent shift and rotational invariance of this representation crucially alleviates the need for complex equivariant networks. We train a denoising diffusion probabilistic model with a simple transformer backbone and demonstrate that our resulting model unconditionally generates highly realistic protein structures with complexity and structural patterns akin to those of naturally-occurring proteins. As a useful resource, we release the first open-source codebase and trained models for protein structure diffusion.

Yongchan Kwon, Eric Wu, Kevin Wu et al.

Quantifying the impact of training data points is crucial for understanding the outputs of machine learning models and for improving the transparency of the AI pipeline. The influence function is a principled and popular data attribution method, but its computational cost often makes it challenging to use. This issue becomes more pronounced in the setting of large language models and text-to-image models. In this work, we propose DataInf, an efficient influence approximation method that is practical for large-scale generative AI models. Leveraging an easy-to-compute closed-form expression, DataInf outperforms existing influence computation algorithms in terms of computational and memory efficiency. Our theoretical analysis shows that DataInf is particularly well-suited for parameter-efficient fine-tuning techniques such as LoRA. Through systematic empirical evaluations, we show that DataInf accurately approximates influence scores and is orders of magnitude faster than existing methods. In applications to RoBERTa-large, Llama-2-13B-chat, and stable-diffusion-v1.5 models, DataInf effectively identifies the most influential fine-tuning examples better than other approximate influence scores. Moreover, it can help to identify which data points are mislabeled.

Christopher Polzak, Alejandro Lozano, Min Woo Sun et al. · stanford

Systematic reviews (SR), in which experts summarize and analyze evidence across individual studies to provide insights on a specialized topic, are a cornerstone for evidence-based clinical decision-making, research, and policy. Given the exponential growth of scientific articles, there is growing interest in using large language models (LLMs) to automate SR generation. However, the ability of LLMs to critically assess evidence and reason across multiple documents to provide recommendations at the same proficiency as domain experts remains poorly characterized. We therefore ask: Can LLMs match the conclusions of systematic reviews written by clinical experts when given access to the same studies? To explore this question, we present MedEvidence, a benchmark pairing findings from 100 SRs with the studies they are based on. We benchmark 24 LLMs on MedEvidence, including reasoning, non-reasoning, medical specialist, and models across varying sizes (from 7B-700B). Through our systematic evaluation, we find that reasoning does not necessarily improve performance, larger models do not consistently yield greater gains, and knowledge-based fine-tuning degrades accuracy on MedEvidence. Instead, most models exhibit similar behavior: performance tends to degrade as token length increases, their responses show overconfidence, and, contrary to human experts, all models show a lack of scientific skepticism toward low-quality findings. These results suggest that more work is still required before LLMs can reliably match the observations from expert-conducted SRs, even though these systems are already deployed and being used by clinicians. We release our codebase and benchmark to the broader research community to further investigate LLM-based SR systems.

Eric Wu, Kevin Wu, William Lotter

Data scarcity and class imbalance are two fundamental challenges in many machine learning applications to healthcare. Breast cancer classification in mammography exemplifies these challenges, with a malignancy rate of around 0.5% in a screening population, which is compounded by the relatively small size of lesions (~1% of the image) in malignant cases. Simultaneously, the prevalence of screening mammography creates a potential abundance of non-cancer exams to use for training. Altogether, these characteristics lead to overfitting on cancer cases, while under-utilizing non-cancer data. Here, we present a novel generative adversarial network (GAN) model for data augmentation that can realistically synthesize and remove lesions on mammograms. With self-attention and semi-supervised learning components, the U-net-based architecture can generate high resolution (256x256px) outputs, as necessary for mammography. When augmenting the original training set with the GAN-generated samples, we find a significant improvement in malignancy classification performance on a test set of real mammogram patches. Overall, the empirical results of our algorithm and the relevance to other medical imaging paradigms point to potentially fruitful further applications.

Kevin Wu, Eric Wu, Yaping Wu et al.

A key promise of AI applications in healthcare is in increasing access to quality medical care in under-served populations and emerging markets. However, deep learning models are often only trained on data from advantaged populations that have the infrastructure and resources required for large-scale data collection. In this paper, we aim to empirically investigate the potential impact of such biases on breast cancer detection in mammograms. We specifically explore how a deep learning algorithm trained on screening mammograms from the US and UK generalizes to mammograms collected at a hospital in China, where screening is not widely implemented. For the evaluation, we use a top-scoring model developed for the Digital Mammography DREAM Challenge. Despite the change in institution and population composition, we find that the model generalizes well, exhibiting similar performance to that achieved in the DREAM Challenge, even when controlling for tumor size. We also illustrate a simple but effective method for filtering predictions based on model variance, which can be particularly useful for deployment in new settings. While there are many components in developing a clinically effective system, these results represent a promising step towards increasing access to life-saving screening mammography in populations where screening rates are currently low.

Ghazal Fazelnia, Mark Ibrahim, Ceena Modarres et al.

Models for sequential data such as the recurrent neural network (RNN) often implicitly model a sequence as having a fixed time interval between observations and do not account for group-level effects when multiple sequences are observed. We propose a model for grouped sequential data based on the RNN that accounts for varying time intervals between observations in a sequence by learning a group-level base parameter to which each sequence can revert. Our approach is motivated by the mixed membership framework, and we show how it can be used for dynamic topic modeling in which the distribution on topics (not the topics themselves) are evolving in time. We demonstrate our approach on a dataset of 3.4 million online grocery shopping orders made by 206K customers.

Eric Wu, Kevin Wu, David Cox et al.

Deep learning approaches to breast cancer detection in mammograms have recently shown promising results. However, such models are constrained by the limited size of publicly available mammography datasets, in large part due to privacy concerns and the high cost of generating expert annotations. Limited dataset size is further exacerbated by substantial class imbalance since "normal" images dramatically outnumber those with findings. Given the rapid progress of generative models in synthesizing realistic images, and the known effectiveness of simple data augmentation techniques (e.g. horizontal flipping), we ask if it is possible to synthetically augment mammogram datasets using generative adversarial networks (GANs). We train a class-conditional GAN to perform contextual in-filling, which we then use to synthesize lesions onto healthy screening mammograms. First, we show that GANs are capable of generating high-resolution synthetic mammogram patches. Next, we experimentally evaluate using the augmented dataset to improve breast cancer classification performance. We observe that a ResNet-50 classifier trained with GAN-augmented training data produces a higher AUROC compared to the same model trained only on traditionally augmented data, demonstrating the potential of our approach.

Kevin Wu, Eric Wu, Gabriel Kreiman

Advancements in convolutional neural networks (CNNs) have made significant strides toward achieving high performance levels on multiple object recognition tasks. While some approaches utilize information from the entire scene to propose regions of interest, the task of interpreting a particular region or object is still performed independently of other objects and features in the image. Here we demonstrate that a scene's 'gist' can significantly contribute to how well humans can recognize objects. These findings are consistent with the notion that humans foveate on an object and incorporate information from the periphery to aid in recognition. We use a biologically inspired two-part convolutional neural network ('GistNet') that models the fovea and periphery to provide a proof-of-principle demonstration that computational object recognition can significantly benefit from the gist of the scene as contextual information. Our model yields accuracy improvements of up to 50% in certain object categories when incorporating contextual gist, while only increasing the original model size by 5%. This proposed model mirrors our intuition about how the human visual system recognizes objects, suggesting specific biologically plausible constraints to improve machine vision and building initial steps towards the challenge of scene understanding.