Discovery of high-performance materials and molecules requires identifying extremes with property values that fall outside the known distribution. Therefore, the ability to extrapolate to out-of-distribution (OOD) property values is critical for both solid-state materials and molecular design. Our objective is to train predictor models that extrapolate zero-shot to higher ranges than in the training data, given the chemical compositions of solids or molecular graphs and their property values. We propose using a transductive approach to OOD property prediction, achieving improvements in prediction accuracy. In particular, the True Positive Rate (TPR) of OOD classification of materials and molecules improved by 3x and 2.5x, respectively, and precision improved by 2x and 1.5x compared to non-transductive baselines. Our method leverages analogical input-target relations in the training and test sets, enabling generalization beyond the training target support, and can be applied to any other material and molecular tasks.
Forecasts play a central role in decision making under uncertainty. After a brief review of the general issues, this paper considers ways of using high-dimensional data in forecasting. We consider selecting variables from a known active set, known knowns, using Lasso and OCMT, and approximating unobserved latent factors, known unknowns, by various means. This combines both sparse and dense approaches. We demonstrate the various issues involved in variable selection in a high-dimensional setting with an application to forecasting UK inflation at different horizons over the period 2020q1-2023q1. This application shows both the power of parsimonious models and the importance of allowing for global variables.
This paper investigates the capabilities of Large Language Models (LLMs) in the context of understanding their knowledge and uncertainty over questions. Specifically, we focus on addressing known-unknown questions, characterized by high uncertainty due to the absence of definitive answers. To facilitate our study, we collect a new dataset with Known-Unknown Questions (KUQ) and establish a categorization framework to clarify the origins of uncertainty in such queries. Subsequently, we examine the performance of open-source LLMs, fine-tuned using this dataset, in distinguishing between known and unknown queries within open-ended question-answering scenarios. The fine-tuned models demonstrated a significant improvement, achieving a considerable increase in F1-score relative to their pre-fine-tuning state. Through a comprehensive analysis, we reveal insights into the models' improved uncertainty articulation and their consequent efficacy in multi-agent debates. These findings help us understand how LLMs can be trained to identify and express uncertainty, improving our knowledge of how they understand and express complex or unclear information.
In several crucial applications, domain knowledge is encoded by a system of ordinary differential equations (ODE), often stemming from underlying physical and biological processes. A motivating example is intensive care unit patients: the dynamics of vital physiological functions, such as the cardiovascular system with its associated variables (heart rate, cardiac contractility and output and vascular resistance) can be approximately described by a known system of ODEs. Typically, some of the ODE variables are directly observed (heart rate and blood pressure for example) while some are unobserved (cardiac contractility, output and vascular resistance), and in addition many other variables are observed but not modeled by the ODE, for example body temperature. Importantly, the unobserved ODE variables are known-unknowns: We know they exist and their functional dynamics, but cannot measure them directly, nor do we know the function tying them to all observed measurements. As is often the case in medicine, and specifically the cardiovascular system, estimating these known-unknowns is highly valuable and they serve as targets for therapeutic manipulations. Under this scenario we wish to learn the parameters of the ODE generating each observed time-series, and extrapolate the future of the ODE variables and the observations. We address this task with a variational autoencoder incorporating the known ODE function, called GOKU-net for Generative ODE modeling with Known Unknowns. We first validate our method on videos of single and double pendulums with unknown length or mass; we then apply it to a model of the cardiovascular system. We show that modeling the known-unknowns allows us to successfully discover clinically meaningful unobserved system parameters, leads to much better extrapolation, and enables learning using much smaller training sets.
We evaluate the uncertainty quality in neural networks using anomaly detection. We extract uncertainty measures (e.g. entropy) from the predictions of candidate models, use those measures as features for an anomaly detector, and gauge how well the detector differentiates known from unknown classes. We assign higher uncertainty quality to candidate models that lead to better detectors. We also propose a novel method for sampling a variational approximation of a Bayesian neural network, called One-Sample Bayesian Approximation (OSBA). We experiment on two datasets, MNIST and CIFAR10. We compare the following candidate neural network models: Maximum Likelihood, Bayesian Dropout, OSBA, and --- for MNIST --- the standard variational approximation. We show that Bayesian Dropout and OSBA provide better uncertainty information than Maximum Likelihood, and are essentially equivalent to the standard variational approximation, but much faster.