Organic semiconductors are promising materials for cheap, scalable and sustainable electronics, light-emitting diodes and photovoltaics. For organic photovoltaic cells, it is a challenge to find compounds with suitable properties in the vast chemical compound space. For example, the ionization energy should fit to the optical spectrum of sun light, and the energy levels must allow efficient charge transport. Here, a machine-learning model is developed for rapidly and accurately estimating the HOMO and LUMO energies of a given molecular structure. It is build upon the SchNet model (Sch\"utt et al. (2018)) and augmented with a `Set2Set' readout module (Vinyals et al. (2016)). The Set2Set module has more expressive power than sum and average aggregation and is more suitable for the complex quantities under consideration. Most previous models have been trained and evaluated on rather small molecules. Therefore, the second contribution is extending the scope of machine-learning methods by adding also larger molecules from other sources and establishing a consistent train/validation/test split. As a third contribution, we make a multitask ansatz to resolve the problem of different sources coming at different levels of theory. All three contributions in conjunction bring the accuracy of the model close to chemical accuracy.

Weak supervision (WS) is a rich set of techniques that produce pseudolabels by aggregating easily obtained but potentially noisy label estimates from a variety of sources. WS is theoretically well understood for binary classification, where simple approaches enable consistent estimation of pseudolabel noise rates. Using this result, it has been shown that downstream models trained on the pseudolabels have generalization guarantees nearly identical to those trained on clean labels. While this is exciting, users often wish to use WS for structured prediction, where the output space consists of more than a binary or multi-class label set: e.g. rankings, graphs, manifolds, and more. Do the favorable theoretical properties of WS for binary classification lift to this setting? We answer this question in the affirmative for a wide range of scenarios. For labels taking values in a finite metric space, we introduce techniques new to weak supervision based on pseudo-Euclidean embeddings and tensor decompositions, providing a nearly-consistent noise rate estimator. For labels in constant-curvature Riemannian manifolds, we introduce new invariants that also yield consistent noise rate estimation. In both cases, when using the resulting pseudolabels in concert with a flexible downstream model, we obtain generalization guarantees nearly identical to those for models trained on clean data. Several of our results, which can be viewed as robustness guarantees in structured prediction with noisy labels, may be of independent interest. Empirical evaluation validates our claims and shows the merits of the proposed method.

Agent-Based Models (ABMs) are used in several fields to study the evolution of complex systems from micro-level assumptions. However, ABMs typically can not estimate agent-specific (or "micro") variables: this is a major limitation which prevents ABMs from harnessing micro-level data availability and which greatly limits their predictive power. In this paper, we propose a protocol to learn the latent micro-variables of an ABM from data. The first step of our protocol is to reduce an ABM to a probabilistic model, characterized by a computationally tractable likelihood. This reduction follows two general design principles: balance of stochasticity and data availability, and replacement of unobservable discrete choices with differentiable approximations. Then, our protocol proceeds by maximizing the likelihood of the latent variables via a gradient-based expectation maximization algorithm. We demonstrate our protocol by applying it to an ABM of the housing market, in which agents with different incomes bid higher prices to live in high-income neighborhoods. We demonstrate that the obtained model allows accurate estimates of the latent variables, while preserving the general behavior of the ABM. We also show that our estimates can be used for out-of-sample forecasting. Our protocol can be seen as an alternative to black-box data assimilation methods, that forces the modeler to lay bare the assumptions of the model, to think about the inferential process, and to spot potential identification problems.

Many studies have been conducted to improve the efficiency of Transformer from quadric to linear. Among them, the low-rank-based methods aim to learn the projection matrices to compress the sequence length. However, the projection matrices are fixed once they have been learned, which compress sequence length with dedicated coefficients for tokens in the same position. Adopting such input-invariant projections ignores the fact that the most informative part of a sequence varies from sequence to sequence, thus failing to preserve the most useful information that lies in varied positions. In addition, previous efficient Transformers only focus on the influence of sequence length while neglecting the effect of hidden state dimension. To address the aforementioned problems, we present an efficient yet effective attention mechanism, namely the Dynamic Bilinear Low-Rank Attention (DBA), which compresses the sequence length by input-sensitive dynamic projection matrices and achieves linear time and space complexity by jointly optimizing the sequence length and hidden state dimension while maintaining state-of-the-art performance. Specifically, we first theoretically demonstrate that the sequence length can be compressed non-destructively from a novel perspective of information theory, with compression matrices dynamically determined by the input sequence. Furthermore, we show that the hidden state dimension can be approximated by extending the Johnson-Lindenstrauss lemma, optimizing the attention in bilinear form. Theoretical analysis shows that DBA is proficient in capturing high-order relations in cross-attention problems. Experiments over tasks with diverse sequence length conditions show that DBA achieves state-of-the-art performance compared with various strong baselines while maintaining less memory consumption with higher speed.

Large sequence to sequence models for tasks such as Neural Machine Translation (NMT) are usually trained over hundreds of millions of samples. However, training is just the origin of a model's life-cycle. Real-world deployments of models require further behavioral adaptations as new requirements emerge or shortcomings become known. Typically, in the space of model behaviors, behavior deletion requests are addressed through model retrainings whereas model finetuning is done to address behavior addition requests, both procedures being instances of data-based model intervention. In this work, we present a preliminary study investigating rank-one editing as a direct intervention method for behavior deletion requests in encoder-decoder transformer models. We propose four editing tasks for NMT and show that the proposed editing algorithm achieves high efficacy, while requiring only a single instance of positive example to fix an erroneous (negative) model behavior.

The International Workshop on Reading Music Systems (WoRMS) is a workshop that tries to connect researchers who develop systems for reading music, such as in the field of Optical Music Recognition, with other researchers and practitioners that could benefit from such systems, like librarians or musicologists. The relevant topics of interest for the workshop include, but are not limited to: Music reading systems; Optical music recognition; Datasets and performance evaluation; Image processing on music scores; Writer identification; Authoring, editing, storing and presentation systems for music scores; Multi-modal systems; Novel input-methods for music to produce written music; Web-based Music Information Retrieval services; Applications and projects; Use-cases related to written music. These are the proceedings of the 4th International Workshop on Reading Music Systems, held online on Nov. 18th 2022.

In the U.S., corn is the most produced crop and has been an essential part of the American diet. To meet the demand for supply chain management and regional food security, accurate and timely large-scale corn yield prediction is attracting more attention in precision agriculture. Recently, remote sensing technology and machine learning methods have been widely explored for crop yield prediction. Currently, most county-level yield prediction models use county-level mean variables for prediction, ignoring much detailed information. Moreover, inconsistent spatial resolution between crop area and satellite sensors results in mixed pixels, which may decrease the prediction accuracy. Only a few works have addressed the mixed pixels problem in large-scale crop yield prediction. To address the information loss and mixed pixels problem, we developed a variational autoencoder (VAE) based multiple instance regression (MIR) model for large-scaled corn yield prediction. We use all unlabeled data to train a VAE and the well-trained VAE for anomaly detection. As a preprocess method, anomaly detection can help MIR find a better representation of every bag than traditional MIR methods, thus better performing in large-scale corn yield prediction. Our experiments showed that variational autoencoder based multiple instance regression (VAEMIR) outperformed all baseline methods in large-scale corn yield prediction. Though a suitable meta parameter is required, VAEMIR shows excellent potential in feature learning and extraction for large-scale corn yield prediction.

The increasing deployment of artificial intelligence (AI) tools to inform decision making across diverse areas including healthcare, employment, social benefits, and government policy, presents a serious risk for disabled people, who have been shown to face bias in AI implementations. While there has been significant work on analysing and mitigating algorithmic bias, the broader mechanisms of how bias emerges in AI applications are not well understood, hampering efforts to address bias where it begins. In this article, we illustrate how bias in AI-assisted decision making can arise from a range of specific design decisions, each of which may seem self-contained and non-biasing when considered separately. These design decisions include basic problem formulation, the data chosen for analysis, the use the AI technology is put to, and operational design elements in addition to the core algorithmic design. We draw on three historical models of disability common to different decision-making settings to demonstrate how differences in the definition of disability can lead to highly distinct decisions on each of these aspects of design, leading in turn to AI technologies with a variety of biases and downstream effects. We further show that the potential harms arising from inappropriate definitions of disability in fundamental design stages are further amplified by a lack of transparency and disabled participation throughout the AI design process. Our analysis provides a framework for critically examining AI technologies in decision-making contexts and guiding the development of a design praxis for disability-related AI analytics. We put forth this article to provide key questions to facilitate disability-led design and participatory development to produce more fair and equitable AI technologies in disability-related contexts.

Reinforcement learning (RL) is currently used in various real-life applications. RL-based solutions have the potential to generically address problems, including the ones that are difficult to solve with heuristics and meta-heuristics and, in addition, the set of problems and issues where some intelligent or cognitive approach is required. However, reinforcement learning agents require a not straightforward design and have important design issues. RL agent design issues include the target problem modeling, state-space explosion, the training process, and agent efficiency. Research currently addresses these issues aiming to foster RL dissemination. A BAM model, in summary, allocates and shares resources with users. There are three basic BAM models and several hybrids that differ in how they allocate and share resources among users. This paper addresses the issue of an RL agent design and efficiency. The RL agent's objective is to allocate and share resources among users. The paper investigates how a BAM model can contribute to the RL agent design and efficiency. The AllocTC-Sharing (ATCS) model is analytically described and simulated to evaluate how it mimics the RL agent operation and how the ATCS can offload computational tasks from the RL agent. The essential argument researched is whether algorithms integrated with the RL agent design and operation have the potential to facilitate agent design and optimize its execution. The ATCS analytical model and simulation presented demonstrate that a BAM model offloads agent tasks and assists the agent's design and optimization.

Natural and formal languages provide an effective mechanism for humans to specify instructions and reward functions. We investigate how to generate policies via RL when reward functions are specified in a symbolic language captured by Reward Machines, an increasingly popular automaton-inspired structure. We are interested in the case where the mapping of environment state to a symbolic (here, Reward Machine) vocabulary -- commonly known as the labelling function -- is uncertain from the perspective of the agent. We formulate the problem of policy learning in Reward Machines with noisy symbolic abstractions as a special class of POMDP optimization problem, and investigate several methods to address the problem, building on existing and new techniques, the latter focused on predicting Reward Machine state, rather than on grounding of individual symbols. We analyze these methods and evaluate them experimentally under varying degrees of uncertainty in the correct interpretation of the symbolic vocabulary. We verify the strength of our approach and the limitation of existing methods via an empirical investigation on both illustrative, toy domains and partially observable, deep RL domains.