Large language models surpass human experts in predicting neuroscience results

Scientific discoveries often hinge on synthesizing decades of research, a task that potentially outstrips human information processing capacities. Large language models (LLMs) offer a solution. LLMs trained on the vast scientific literature could potentially integrate noisy yet interrelated findings to forecast novel results better than human experts. To evaluate this possibility, we created BrainBench, a forward-looking benchmark for predicting neuroscience results. We find that LLMs surpass experts in predicting experimental outcomes. BrainGPT, an LLM we tuned on the neuroscience literature, performed better yet. Like human experts, when LLMs were confident in their predictions, they were more likely to be correct, which presages a future where humans and LLMs team together to make discoveries. Our approach is not neuroscience-specific and is transferable to other knowledge-intensive endeavors.

On Leakage in Machine Learning Pipelines

Machine learning (ML) provides powerful tools for predictive modeling. ML's popularity stems from the promise of sample-level prediction with applications across a variety of fields from physics and marketing to healthcare. However, if not properly implemented and evaluated, ML pipelines may contain leakage typically resulting in overoptimistic performance estimates and failure to generalize to new data. This can have severe negative financial and societal implications. Our aim is to expand understanding associated with causes leading to leakage when designing, implementing, and evaluating ML pipelines. Illustrated by concrete examples, we provide a comprehensive overview and discussion of various types of leakage that may arise in ML pipelines.

Getting aligned on representational alignment

Biological and artificial information processing systems form representations that they can use to categorize, reason, plan, navigate, and make decisions. How can we measure the extent to which the representations formed by these diverse systems agree? Do similarities in representations then translate into similar behavior? How can a system's representations be modified to better match those of another system? These questions pertaining to the study of representational alignment are at the heart of some of the most active research areas in cognitive science, neuroscience, and machine learning. For example, cognitive scientists measure the representational alignment of multiple individuals to identify shared cognitive priors, neuroscientists align fMRI responses from multiple individuals into a shared representational space for group-level analyses, and ML researchers distill knowledge from teacher models into student models by increasing their alignment. Unfortunately, there is limited knowledge transfer between research communities interested in representational alignment, so progress in one field often ends up being rediscovered independently in another. Thus, greater cross-field communication would be advantageous. To improve communication between these fields, we propose a unifying framework that can serve as a common language between researchers studying representational alignment. We survey the literature from all three fields and demonstrate how prior work fits into this framework. Finally, we lay out open problems in representational alignment where progress can benefit all three of these fields. We hope that our work can catalyze cross-disciplinary collaboration and accelerate progress for all communities studying and developing information processing systems. We note that this is a working paper and encourage readers to reach out with their suggestions for future revisions.

Confound-leakage: Confound Removal in Machine Learning Leads to Leakage

Machine learning (ML) approaches to data analysis are now widely adopted in many fields including epidemiology and medicine. To apply these approaches, confounds must first be removed as is commonly done by featurewise removal of their variance by linear regression before applying ML. Here, we show this common approach to confound removal biases ML models, leading to misleading results. Specifically, this common deconfounding approach can leak information such that what are null or moderate effects become amplified to near-perfect prediction when nonlinear ML approaches are subsequently applied. We identify and evaluate possible mechanisms for such confound-leakage and provide practical guidance to mitigate its negative impact. We demonstrate the real-world importance of confound-leakage by analyzing a clinical dataset where accuracy is overestimated for predicting attention deficit hyperactivity disorder (ADHD) with depression as a confound. Our results have wide-reaching implications for implementation and deployment of ML workflows and beg caution against na\"ive use of standard confound removal approaches.

Exploring Alignment of Representations with Human Perception

We argue that a valuable perspective on when a model learns \textit{good} representations is that inputs that are mapped to similar representations by the model should be perceived similarly by humans. We use \textit{representation inversion} to generate multiple inputs that map to the same model representation, then quantify the perceptual similarity of these inputs via human surveys. Our approach yields a measure of the extent to which a model is aligned with human perception. Using this measure of alignment, we evaluate models trained with various learning paradigms (\eg~supervised and self-supervised learning) and different training losses (standard and robust training). Our results suggest that the alignment of representations with human perception provides useful additional insights into the qualities of a model. For example, we find that alignment with human perception can be used as a measure of trust in a model's prediction on inputs where different models have conflicting outputs. We also find that various properties of a model like its architecture, training paradigm, training loss, and data augmentation play a significant role in learning representations that are aligned with human perception.

A Too-Good-to-be-True Prior to Reduce Shortcut Reliance

Despite their impressive performance in object recognition and other tasks under standard testing conditions, deep convolutional neural networks (DCNNs) often fail to generalize to out-of-distribution (o.o.d.) samples. One cause for this shortcoming is that modern architectures tend to rely on "shortcuts" - superficial features that correlate with categories without capturing deeper invariants that hold across contexts. Real-world concepts often possess a complex structure that can vary superficially across contexts, which can make the most intuitive and promising solutions in one context not generalize to others. One potential way to improve o.o.d. generalization is to assume simple solutions are unlikely to be valid across contexts and downweight them, which we refer to as the too-good-to-be-true prior. We implement this inductive bias in a two-stage approach that uses predictions from a low-capacity network (LCN) to inform the training of a high-capacity network (HCN). Since the shallow architecture of the LCN can only learn surface relationships, which includes shortcuts, we downweight training items for the HCN that the LCN can master, thereby encouraging the HCN to rely on deeper invariant features that should generalize broadly. Using a modified version of the CIFAR-10 dataset in which we introduced shortcuts, we found that the two-stage LCN-HCN approach reduced reliance on shortcuts and facilitated o.o.d. generalization.

Enriching ImageNet with Human Similarity Judgments and Psychological Embeddings

Advances in object recognition flourished in part because of the availability of high-quality datasets and associated benchmarks. However, these benchmarks---such as ILSVRC---are relatively task-specific, focusing predominately on predicting class labels. We introduce a publicly-available dataset that embodies the task-general capabilities of human perception and reasoning. The Human Similarity Judgments extension to ImageNet (ImageNet-HSJ) is composed of human similarity judgments that supplement the ILSVRC validation set. The new dataset supports a range of task and performance metrics, including the evaluation of unsupervised learning algorithms. We demonstrate two methods of assessment: using the similarity judgments directly and using a psychological embedding trained on the similarity judgments. This embedding space contains an order of magnitude more points (i.e., images) than previous efforts based on human judgments. Scaling to the full 50,000 image set was made possible through a selective sampling process that used variational Bayesian inference and model ensembles to sample aspects of the embedding space that were most uncertain. This methodological innovation not only enables scaling, but should also improve the quality of solutions by focusing sampling where it is needed. To demonstrate the utility of ImageNet-HSJ, we used the similarity ratings and the embedding space to evaluate how well several popular models conform to human similarity judgments. One finding is that more complex models that perform better on task-specific benchmarks do not better conform to human semantic judgments. In addition to the human similarity judgments, pre-trained psychological embeddings and code for inferring variational embeddings are made publicly available. Collectively, ImageNet-HSJ assets support the appraisal of internal representations and the development of more human-like models.

Robust priors for regularized regression

Induction benefits from useful priors. Penalized regression approaches, like ridge regression, shrink weights toward zero but zero association is usually not a sensible prior. Inspired by simple and robust decision heuristics humans use, we constructed non-zero priors for penalized regression models that provide robust and interpretable solutions across several tasks. Our approach enables estimates from a constrained model to serve as a prior for a more general model, yielding a principled way to interpolate between models of differing complexity. We successfully applied this approach to a number of decision and classification problems, as well as analyzing simulated brain imaging data. Models with robust priors had excellent worst-case performance. Solutions followed from the form of the heuristic that was used to derive the prior. These new algorithms can serve applications in data analysis and machine learning, as well as help in understanding how people transition from novice to expert performance.