Search is an important technique in program synthesis that allows for adaptive strategies such as focusing on particular search directions based on execution results. Several prior works have demonstrated that neural models are effective at guiding program synthesis searches.

We find a surprising connection between multitask learning and robustness to neuron failures. Our experiments show that bilingual language models retain higher performance under various neuron perturbations, such as random deletions, magnitude pruning and weight noise. Our study is motivated by research in cognitive science showing that symptoms of dementia and cognitive decline appear later in bilingual speakers compared to monolingual patients with similar brain damage, a phenomenon called bilingual cognitive reserve. Our language model experiments replicate this phenomenon on bilingual GPT-2 and other models.We provide a theoretical justification of this robustness by mathematically analyzing linear representation learning and showing that multitasking creates more robust representations.

Learning rule-based systems plays a pivotal role in knowledge graph completion (KGC). Existing rule-based systems restrict the input of the system to structural knowledge only, which may omit some useful knowledge for reasoning, e.g., textual knowledge. In this paper, we propose a two-stage framework that imposes both structural and textual knowledge to learn rule-based systems. In the first stage, we compute a set of triples with confidence scores (called \emph{soft triples}) from a text corpus by distant supervision, where a textual entailment model with multi-instance learning is exploited to estimate whether a given triple is entailed by a set of sentences. In the second stage, these soft triples are used to learn a rule-based model for KGC.

Recent years have seen the rise of statistical program learning based on neural models as an alternative to traditional rule-based systems for programming by example. Rule-based approaches offer correctness guarantees in an unsupervised way as they inherently capture logical rules, while neural models are more realistically scalable to raw, high-dimensional input, and provide resistance to noisy I/O specifications. We introduce PLANS (Program LeArning from Neurally inferred Specifications), a hybrid model for program synthesis from visual observations that gets the best of both worlds, relying on (i) a neural architecture trained to extract abstract, high-level information from each raw individual input (ii) a rule-based system using the extracted information as I/O specifications to synthesize a program capturing the different observations. In order to address the key challenge of making PLANS resistant to noise in the network's output, we introduce a dynamic filtering algorithm for I/O specifications based on selective classification techniques. We obtain state-of-the-art performance at program synthesis from diverse demonstration videos in the Karel and ViZDoom environments, while requiring no ground-truth program for training.

Submodular functions and variants, through their ability to characterize diversity and coverage, have emerged as a key tool for data selection and summarization. Many recent approaches to learn submodular functions suffer from limited expressiveness. In this work, we propose FlexSubNet, a family of flexible neural models for both monotone and non-monotone submodular functions. To fit a latent submodular function from (set, value) observations, our method applies a concave function on modular functions in a recursive manner. We do not draw the concave function from a restricted family, but rather learn from data using a highly expressive neural network that implements a differentiable quadrature procedure.

Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary approach to computer-aided drug discovery. Recently, applying deep generative models for three-dimensional (3D) molecular design conditioned on protein pockets to solve SBDD has attracted much attention, but their formulation as probabilistic modeling often leads to unsatisfactory optimization performance. On the other hand, traditional combinatorial optimization methods such as genetic algorithms (GA) have demonstrated state-of-the-art performance in various molecular optimization tasks. However, they do not utilize protein target structure to inform design steps but rely on a random-walk-like exploration, which leads to unstable performance and no knowledge transfer between different tasks despite the similar binding physics. To achieve a more stable and efficient SBDD, we propose Reinforced Genetic Algorithm (RGA) that uses neural models to prioritize the profitable design steps and suppress random-walk behavior. The neural models take the 3D structure of the targets and ligands as inputs and are pre-trained using native complex structures to utilize the knowledge of the shared binding physics from different targets and then fine-tuned during optimization. We conduct thorough empirical studies on optimizing binding affinity to various disease targets and show that RGA outperforms the baselines in terms of docking scores and is more robust to random initializations. The ablation study also indicates that the training on different targets helps improve the performance by leveraging the shared underlying physics of the binding processes.

Topic model evaluation, like evaluation of other unsupervised methods, can be contentious. However, the field has coalesced around automated estimates of topic coherence, which rely on the frequency of word co-occurrences in a reference corpus. Contemporary neural topic models surpass classical ones according to these metrics. At the same time, topic model evaluation suffers from a validation gap: automated coherence, developed for classical models, has not been validated using human experimentation for neural models. In addition, a meta-analysis of topic modeling literature reveals a substantial standardization gap in automated topic modeling benchmarks. To address the validation gap, we compare automated coherence with the two most widely accepted human judgment tasks: topic rating and word intrusion. To address the standardization gap, we systematically evaluate a dominant classical model and two state-of-the-art neural models on two commonly used datasets. Automated evaluations declare a winning model when corresponding human evaluations do not, calling into question the validity of fully automatic evaluations independent of human judgments.

Bayesian inference allows expressing the uncertainty of posterior belief under a probabilistic model given prior information and the likelihood of the evidence. Predominantly, the likelihood function is only implicitly established by a simulator posing the need for simulation-based inference (SBI). However, the existing algorithms can yield overconfident posteriors (Hermans, 2022) defeating the whole purpose of credibility if the uncertainty quantification is inaccurate. We propose to include a calibration term directly into the training objective of the neural model in selected amortized SBI techniques. By introducing a relaxation of the classical formulation of calibration error we enable end-to-end backpropagation. The proposed method is not tied to any particular neural model and brings moderate computational overhead compared to the profits it introduces. It is directly applicable to existing computational pipelines allowing reliable black-box posterior inference. We empirically show on six benchmark problems that the proposed method achieves competitive or better results in terms of coverage and expected posterior density than the previously existing approaches.