Regression with Large Language Models for Materials and Molecular Property Prediction

We demonstrate the ability of large language models (LLMs) to perform material and molecular property regression tasks, a significant deviation from the conventional LLM use case. We benchmark the Large Language Model Meta AI (LLaMA) 3 on several molecular properties in the QM9 dataset and 24 materials properties. Only composition-based input strings are used as the model input and we fine tune on only the generative loss. We broadly find that LLaMA 3, when fine-tuned using the SMILES representation of molecules, provides useful regression results which can rival standard materials property prediction models like random forest or fully connected neural networks on the QM9 dataset. Not surprisingly, LLaMA 3 errors are 5-10x higher than those of the state-of-the-art models that were trained using far more granular representation of molecules (e.g., atom types and their coordinates) for the same task. Interestingly, LLaMA 3 provides improved predictions compared to GPT-3.5 and GPT-4o. This work highlights the versatility of LLMs, suggesting that LLM-like generative models can potentially transcend their traditional applications to tackle complex physical phenomena, thus paving the way for future research and applications in chemistry, materials science and other scientific domains.

Causal Effect Estimation Using Random Hyperplane Tessellations

Matching is one of the simplest approaches for estimating causal effects from observational data. Matching techniques compare the observed outcomes across pairs of individuals with similar covariate values but different treatment statuses in order to estimate causal effects. However, traditional matching techniques are unreliable given high-dimensional covariates due to the infamous curse of dimensionality. To overcome this challenge, we propose a simple, fast, yet highly effective approach to matching using Random Hyperplane Tessellations (RHPT). First, we prove that the RHPT representation is an approximate balancing score -- thus maintaining the strong ignorability assumption -- and provide empirical evidence for this claim. Second, we report results of extensive experiments showing that matching using RHPT outperforms traditional matching techniques and is competitive with state-of-the-art deep learning methods for causal effect estimation. In addition, RHPT avoids the need for computationally expensive training of deep neural networks.

One-Shot Graph Representation Learning Using Hyperdimensional Computing

We present a novel, simple, fast, and efficient approach for semi-supervised learning on graphs. The proposed approach takes advantage of hyper-dimensional computing which encodes data samples using random projections into a high dimensional space (HD space for short). Specifically, we propose a Hyper-dimensional Graph Learning (HDGL) algorithm that leverages the injectivity property of the node representations of a family of graph neural networks. HDGL maps node features to the HD space and then uses HD operators such as bundling and binding to aggregate information from the local neighborhood of each node. Results of experiments with widely used benchmark data sets show that HDGL achieves predictive performance that is competitive with the state-of-the-art deep learning methods, without the need for computationally expensive training.

Representing and Reasoning with Multi-Stakeholder Qualitative Preference Queries

Many decision-making scenarios, e.g., public policy, healthcare, business, and disaster response, require accommodating the preferences of multiple stakeholders. We offer the first formal treatment of reasoning with multi-stakeholder qualitative preferences in a setting where stakeholders express their preferences in a qualitative preference language, e.g., CP-net, CI-net, TCP-net, CP-Theory. We introduce a query language for expressing queries against such preferences over sets of outcomes that satisfy specified criteria, e.g., $\mlangpref{\psi_1}{\psi_2}{A}$ (read loosely as the set of outcomes satisfying $\psi_1$ that are preferred over outcomes satisfying $\psi_2$ by a set of stakeholders $A$). Motivated by practical application scenarios, we introduce and analyze several alternative semantics for such queries, and examine their interrelationships. We provide a provably correct algorithm for answering multi-stakeholder qualitative preference queries using model checking in alternation-free $\mu$-calculus. We present experimental results that demonstrate the feasibility of our approach.

Forecasting User Interests Through Topic Tag Predictions in Online Health Communities

The increasing reliance on online communities for healthcare information by patients and caregivers has led to the increase in the spread of misinformation, or subjective, anecdotal and inaccurate or non-specific recommendations, which, if acted on, could cause serious harm to the patients. Hence, there is an urgent need to connect users with accurate and tailored health information in a timely manner to prevent such harm. This paper proposes an innovative approach to suggesting reliable information to participants in online communities as they move through different stages in their disease or treatment. We hypothesize that patients with similar histories of disease progression or course of treatment would have similar information needs at comparable stages. Specifically, we pose the problem of predicting topic tags or keywords that describe the future information needs of users based on their profiles, traces of their online interactions within the community (past posts, replies) and the profiles and traces of online interactions of other users with similar profiles and similar traces of past interaction with the target users. The result is a variant of the collaborative information filtering or recommendation system tailored to the needs of users of online health communities. We report results of our experiments on an expert curated data set which demonstrate the superiority of the proposed approach over the state of the art baselines with respect to accurate and timely prediction of topic tags (and hence information sources of interest).

Zooming Into the Darknet: Characterizing Internet Background Radiation and its Structural Changes

Network telescopes or "Darknets" provide a unique window into Internet-wide malicious activities associated with malware propagation, denial of service attacks, scanning performed for network reconnaissance, and others. Analyses of the resulting data can provide actionable insights to security analysts that can be used to prevent or mitigate cyber-threats. Large Darknets, however, observe millions of nefarious events on a daily basis which makes the transformation of the captured information into meaningful insights challenging. We present a novel framework for characterizing Darknet behavior and its temporal evolution aiming to address this challenge. The proposed framework: (i) Extracts a high dimensional representation of Darknet events composed of features distilled from Darknet data and other external sources; (ii) Learns, in an unsupervised fashion, an information-preserving low-dimensional representation of these events (using deep representation learning) that is amenable to clustering; (iv) Performs clustering of the scanner data in the resulting representation space and provides interpretable insights using optimal decision trees; and (v) Utilizes the clustering outcomes as "signatures" that can be used to detect structural changes in the Darknet activities. We evaluate the proposed system on a large operational Network Telescope and demonstrate its ability to detect real-world, high-impact cybersecurity incidents.

Explainable Multivariate Time Series Classification: A Deep Neural Network Which Learns To Attend To Important Variables As Well As Informative Time Intervals

Time series data is prevalent in a wide variety of real-world applications and it calls for trustworthy and explainable models for people to understand and fully trust decisions made by AI solutions. We consider the problem of building explainable classifiers from multi-variate time series data. A key criterion to understand such predictive models involves elucidating and quantifying the contribution of time varying input variables to the classification. Hence, we introduce a novel, modular, convolution-based feature extraction and attention mechanism that simultaneously identifies the variables as well as time intervals which determine the classifier output. We present results of extensive experiments with several benchmark data sets that show that the proposed method outperforms the state-of-the-art baseline methods on multi-variate time series classification task. The results of our case studies demonstrate that the variables and time intervals identified by the proposed method make sense relative to available domain knowledge.

A Causal Lens for Peeking into Black Box Predictive Models: Predictive Model Interpretation via Causal Attribution

With the increasing adoption of predictive models trained using machine learning across a wide range of high-stakes applications, e.g., health care, security, criminal justice, finance, and education, there is a growing need for effective techniques for explaining such models and their predictions. We aim to address this problem in settings where the predictive model is a black box; That is, we can only observe the response of the model to various inputs, but have no knowledge about the internal structure of the predictive model, its parameters, the objective function, and the algorithm used to optimize the model. We reduce the problem of interpreting a black box predictive model to that of estimating the causal effects of each of the model inputs on the model output, from observations of the model inputs and the corresponding outputs. We estimate the causal effects of model inputs on model output using variants of the Rubin Neyman potential outcomes framework for estimating causal effects from observational data. We show how the resulting causal attribution of responsibility for model output to the different model inputs can be used to interpret the predictive model and to explain its predictions. We present results of experiments that demonstrate the effectiveness of our approach to the interpretation of black box predictive models via causal attribution in the case of deep neural network models trained on one synthetic data set (where the input variables that impact the output variable are known by design) and two real-world data sets: Handwritten digit classification, and Parkinson's disease severity prediction. Because our approach does not require knowledge about the predictive model algorithm and is free of assumptions regarding the black box predictive model except that its input-output responses be observable, it can be applied, in principle, to any black box predictive model.

Longitudinal Deep Kernel Gaussian Process Regression

Gaussian processes offer an attractive framework for predictive modeling from longitudinal data, i.e., irregularly sampled, sparse observations from a set of individuals over time. However, such methods have two key shortcomings: (i) They rely on ad hoc heuristics or expensive trial and error to choose the effective kernels, and (ii) They fail to handle multilevel correlation structure in the data. We introduce Longitudinal deep kernel Gaussian process regression (L-DKGPR), which to the best of our knowledge, is the only method to overcome these limitations by fully automating the discovery of complex multilevel correlation structure from longitudinal data. Specifically, L-DKGPR eliminates the need for ad hoc heuristics or trial and error using a novel adaptation of deep kernel learning that combines the expressive power of deep neural networks with the flexibility of non-parametric kernel methods. L-DKGPR effectively learns the multilevel correlation with a novel addictive kernel that simultaneously accommodates both time-varying and the time-invariant effects. We derive an efficient algorithm to train L-DKGPR using latent space inducing points and variational inference. Results of extensive experiments on several benchmark data sets demonstrate that L-DKGPR significantly outperforms the state-of-the-art longitudinal data analysis (LDA) methods.

Towards Robust Relational Causal Discovery

We consider the problem of learning causal relationships from relational data. Existing approaches rely on queries to a relational conditional independence (RCI) oracle to establish and orient causal relations in such a setting. In practice, queries to a RCI oracle have to be replaced by reliable tests for RCI against available data. Relational data present several unique challenges in testing for RCI. We study the conditions under which traditional iid-based conditional independence (CI) tests yield reliable answers to RCI queries against relational data. We show how to conduct CI tests against relational data to robustly recover the underlying relational causal structure. Results of our experiments demonstrate the effectiveness of our proposed approach.