In the process of finding high-performance organic semiconductors (OSCs), it is of paramount importance in material development to identify important functional units that play key roles in material performance and subsequently establish substructure-property relationships. Herein, we describe a polymer-unit fingerprint (PUFp) generation framework. Machine learning (ML) models can be used to determine structure-mobility relationships by using PUFp information as structural input with 678 pieces of collected OSC data. A polymer-unit library consisting of 445 units is constructed, and the key polymer units for the mobility of OSCs are identified. By investigating the combinations of polymer units with mobility performance, a scheme for designing polymer OSC materials by combining ML approaches and PUFp information is proposed to not only passively predict OSC mobility but also actively provide structural guidance for new high-mobility OSC material design. The proposed scheme demonstrates the ability to screen new materials through pre-evaluation and classification ML steps and is an alternative methodology for applying ML in new high-mobility OSC discovery.

Standard causal inference characterizes treatment effect through averages, but the counterfactual distributions could be different in not only the central tendency but also spread and shape. To provide a comprehensive evaluation of treatment effects, we focus on estimating quantile treatment effects (QTEs). Existing methods that invert a nonsmooth estimator of the cumulative distribution functions forbid inference on probability density functions (PDFs), but PDFs can reveal more nuanced characteristics of the counterfactual distributions. We adopt a semiparametric conditional distribution regression model that allows inference on any functionals of counterfactual distributions, including PDFs and multiple QTEs. To account for the observational nature of the data and ensure an efficient model, we adjust for a double balancing score that augments the propensity score with individual covariates. We provide a Bayesian estimation framework that appropriately propagates modeling uncertainty. We show via simulations that the use of double balancing score for confounding adjustment improves performance over adjusting for any single score alone, and the proposed semiparametric model estimates QTEs more accurately than other semiparametric methods. We apply the proposed method to the North Carolina birth weight dataset to analyze the effect of maternal smoking on infant's birth weight.

Inspired by regularization techniques in statistics and machine learning, we study complementary composite minimization in the stochastic setting. This problem corresponds to the minimization of the sum of a (weakly) smooth function endowed with a stochastic first-order oracle, and a structured uniformly convex (possibly nonsmooth and non-Lipschitz) regularization term. Despite intensive work on closely related settings, prior to our work no complexity bounds for this problem were known. We close this gap by providing novel excess risk bounds, both in expectation and with high probability. Our algorithms are nearly optimal, which we prove via novel lower complexity bounds for this class of problems. We conclude by providing numerical results comparing our methods to the state of the art.

The goal of algorithmic recourse is to reverse unfavorable decisions (e.g., from loan denial to approval) under automated decision making by suggesting actionable feature changes (e.g., reduce the number of credit cards). To generate low-cost recourse the majority of methods work under the assumption that the features are independently manipulable (IMF). To address the feature dependency issue the recourse problem is usually studied through the causal recourse paradigm. However, it is well known that strong assumptions, as encoded in causal models and structural equations, hinder the applicability of these methods in complex domains where causal dependency structures are ambiguous. In this work, we develop \texttt{DEAR} (DisEntangling Algorithmic Recourse), a novel and practical recourse framework that bridges the gap between the IMF and the strong causal assumptions. \texttt{DEAR} generates recourses by disentangling the latent representation of co-varying features from a subset of promising recourse features to capture the main practical recourse desiderata. Our experiments on real-world data corroborate our theoretically motivated recourse model and highlight our framework's ability to provide reliable, low-cost recourse in the presence of feature dependencies.

TREs are widely, and increasingly used to support statistical analysis of sensitive data across a range of sectors (e.g., health, police, tax and education) as they enable secure and transparent research whilst protecting data confidentiality. There is an increasing desire from academia and industry to train AI models in TREs. The field of AI is developing quickly with applications including spotting human errors, streamlining processes, task automation and decision support. These complex AI models require more information to describe and reproduce, increasing the possibility that sensitive personal data can be inferred from such descriptions. TREs do not have mature processes and controls against these risks. This is a complex topic, and it is unreasonable to expect all TREs to be aware of all risks or that TRE researchers have addressed these risks in AI-specific training. GRAIMATTER has developed a draft set of usable recommendations for TREs to guard against the additional risks when disclosing trained AI models from TREs. The development of these recommendations has been funded by the GRAIMATTER UKRI DARE UK sprint research project. This version of our recommendations was published at the end of the project in September 2022. During the course of the project, we have identified many areas for future investigations to expand and test these recommendations in practice. Therefore, we expect that this document will evolve over time.

Rule-based classification models described in the language of logic directly predict boolean values, rather than modeling a probability and translating it into a prediction as done in statistical models. The vast majority of existing uncertainty quantification approaches rely on models providing continuous output not available to rule-based models. In this work, we propose an uncertainty quantification framework in the form of a meta-model that takes any binary classifier with binary output as a black box and estimates the prediction accuracy of that base model at a given input along with a level of confidence on that estimation. The confidence is based on how well that input region is explored and is designed to work in any OOD scenario. We demonstrate the usefulness of this uncertainty model by building an abstaining classifier powered by it and observing its performance in various scenarios.

Regression on observational data can fail to capture a causal relationship in the presence of unobserved confounding. Confounding strength measures this mismatch, but estimating it requires itself additional assumptions. A common assumption is the independence of causal mechanisms, which relies on concentration phenomena in high dimensions. While high dimensions enable the estimation of confounding strength, they also necessitate adapted estimators. In this paper, we derive the asymptotic behavior of the confounding strength estimator by Janzing and Sch\"olkopf (2018) and show that it is generally not consistent. We then use tools from random matrix theory to derive an adapted, consistent estimator.

Unlearn.AI, Inc., 75 Hawthorne St. Ste 560, San Francisco, CA 94105 (Dated: November 7, 2022) Restricted Boltzmann Machines (RBMs) are probabilistic generative models that can be trained by maximum likelihood in principle, but are usually trained by an approximate algorithm called Contrastive Divergence (CD) in practice. In general, a CD-k algorithm estimates an average with respect to the model distribution using a sample obtained from a k-step Markov Chain Monte Carlo Algorithm (e.g., block Gibbs sampling) starting from some initial configuration. Choices of k typically vary from 1 to 100. This technical report explores if it's possible to leverage a simple approximate sampling algorithm with a modified version of CD in order to train an RBM with k=0. As usual, the method is illustrated on MNIST.

Recent findings (e.g., arXiv:2103.00065) demonstrate that modern neural networks trained by full-batch gradient descent typically enter a regime called Edge of Stability (EOS). In this regime, the sharpness, i.e., the maximum Hessian eigenvalue, first increases to the value 2/(step size) (the progressive sharpening phase) and then oscillates around this value (the EOS phase). This paper aims to analyze the GD dynamics and the sharpness along the optimization trajectory. Our analysis naturally divides the GD trajectory into four phases depending on the change of the sharpness. We empirically identify the norm of output layer weight as an interesting indicator of sharpness dynamics. Based on this empirical observation, we attempt to theoretically and empirically explain the dynamics of various key quantities that lead to the change of sharpness in each phase of EOS. Moreover, based on certain assumptions, we provide a theoretical proof of the sharpness behavior in EOS regime in two-layer fully-connected linear neural networks. We also discuss some other empirical findings and the limitation of our theoretical results.

Kidney transplantation is the preferred treatment for people suffering from end-stage renal disease. Successful kidney transplants still fail over time, known as graft failure; however, the time to graft failure, or graft survival time, can vary significantly between different recipients. A significant biological factor affecting graft survival times is the compatibility between the human leukocyte antigens (HLAs) of the donor and recipient. We propose to model HLA compatibility using a network, where the nodes denote different HLAs of the donor and recipient, and edge weights denote compatibilities of the HLAs, which can be positive or negative. The network is indirectly observed, as the edge weights are estimated from transplant outcomes rather than directly observed. We propose a latent space model for such indirectly-observed weighted and signed networks. We demonstrate that our latent space model can not only result in more accurate estimates of HLA compatibilities, but can also be incorporated into survival analysis models to improve accuracy for the downstream task of predicting graft survival times.