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The substantial increase in AI model training has considerable environmental implications, mandating more energy-efficient and sustainable AI practices. On the one hand, data-centric approaches show great potential towards training energy-efficient AI models. On the other hand, instance selection methods demonstrate the capability of training AI models with minimised training sets and negligible performance degradation. Despite the growing interest in both topics, the impact of data-centric training set selection on energy efficiency remains to date unexplored. This paper presents an evolutionary-based sampling framework aimed at (i) identifying elite training samples tailored for datasets and model pairs, (ii) comparing model performance and energy efficiency gains against typical model training practice, and (iii) investigating the feasibility of this framework for fostering sustainable model training practices. To evaluate the proposed framework, we conducted an empirical experiment including 8 commonly used AI classification models and 25 publicly available datasets. The results showcase that by considering 10% elite training samples, the models' performance can show a 50% improvement and remarkable energy savings of 98% compared to the common training practice.

Distributionally robust optimization has emerged as an attractive way to train robust machine learning models, capturing data uncertainty and distribution shifts. Recent statistical analyses have proved that robust models built from Wasserstein ambiguity sets have nice generalization guarantees, breaking the curse of dimensionality. However, these results are obtained in specific cases, at the cost of approximations, or under assumptions difficult to verify in practice. In contrast, we establish, in this article, exact generalization guarantees that cover all practical cases, including any transport cost function and any loss function, potentially non-convex and nonsmooth. For instance, our result applies to deep learning, without requiring restrictive assumptions. We achieve this result through a novel proof technique that combines nonsmooth analysis rationale with classical concentration results. Our approach is general enough to extend to the recent versions of Wasserstein/Sinkhorn distributionally robust problems that involve (double) regularizations.

Task Free online continual learning (TF-CL) is a challenging problem where the model incrementally learns tasks without explicit task information. Although training with entire data from the past, present as well as future is considered as the gold standard, naive approaches in TF-CL with the current samples may be conflicted with learning with samples in the future, leading to catastrophic forgetting and poor plasticity. Thus, a proactive consideration of an unseen future sample in TF-CL becomes imperative. Motivated by this intuition, we propose a novel TF-CL framework considering future samples and show that injecting adversarial perturbations on both input data and decision-making is effective. Then, we propose a novel method named Doubly Perturbed Continual Learning (DPCL) to efficiently implement these input and decision-making perturbations. Specifically, for input perturbation, we propose an approximate perturbation method that injects noise into the input data as well as the feature vector and then interpolates the two perturbed samples. For decision-making process perturbation, we devise multiple stochastic classifiers. We also investigate a memory management scheme and learning rate scheduling reflecting our proposed double perturbations. We demonstrate that our proposed method outperforms the state-of-the-art baseline methods by large margins on various TF-CL benchmarks.

To promote precision medicine, individualized treatment regimes (ITRs) are crucial for optimizing the expected clinical outcome based on patient-specific characteristics. However, existing ITR research has primarily focused on scenarios with categorical treatment options and a single outcome. In reality, clinicians often encounter scenarios with continuous treatment options and multiple, potentially competing outcomes, such as medicine efficacy and unavoidable toxicity. To balance these outcomes, a proper weight is necessary, which should be learned in a data-driven manner that considers both patient preference and clinician expertise. In this paper, we present a novel algorithm for developing individualized treatment regimes (ITRs) that incorporate continuous treatment options and multiple outcomes, utilizing observational data. Our approach assumes that clinicians are optimizing individualized patient utilities with sub-optimal treatment decisions that are at least better than random assignment. Treatment assignment is assumed to directly depend on the true underlying utility of the treatment rather than patient characteristics. The proposed method simultaneously estimates the weighting of composite outcomes and the decision-making process, allowing for construction of individualized treatment regimes with continuous doses. The proposed estimators can be used for inference and variable selection, facilitating the identification of informative treatment assignments and preference-associated variables. We evaluate the finite sample performance of our proposed method via simulation studies and apply it to a real data application of radiation oncology analysis.

Vertical federated learning (VFL) is an emerging paradigm that enables collaborators to build machine learning models together in a distributed fashion. In general, these parties have a group of users in common but own different features. Existing VFL frameworks use cryptographic techniques to provide data privacy and security guarantees, leading to a line of works studying computing efficiency and fast implementation. However, the security of VFL's model remains underexplored.

The multistate Bennett acceptance ratio (MBAR) method is a prevalent approach for computing free energies of thermodynamic states. In this work, we introduce BayesMBAR, a Bayesian generalization of the MBAR method. By integrating configurations sampled from thermodynamic states with a prior distribution, BayesMBAR computes a posterior distribution of free energies. Using the posterior distribution, we derive free energy estimations and compute their associated uncertainties. Notably, when a uniform prior distribution is used, BayesMBAR recovers the MBAR's result but provides more accurate uncertainty estimates. Additionally, when prior knowledge about free energies is available, BayesMBAR can incorporate this information into the estimation procedure by using non-uniform prior distributions. As an example, we show that, by incorporating the prior knowledge about the smoothness of free energy surfaces, BayesMBAR provides more accurate estimates than the MBAR method. Given MBAR's widespread use in free energy calculations, we anticipate BayesMBAR to be an essential tool in various applications of free energy calculations.

Causality can be described in terms of a structural causal model (SCM) that carries information on the variables of interest and their mechanistic relations. For most processes of interest the underlying SCM will only be partially observable, thus causal inference tries to leverage any exposed information. Graph neural networks (GNN) as universal approximators on structured input pose a viable candidate for causal learning, suggesting a tighter integration with SCM. To this effect we present a theoretical analysis from first principles that establishes a novel connection between GNN and SCM while providing an extended view on general neural-causal models. We then establish a new model class for GNN-based causal inference that is necessary and sufficient for causal effect identification. Our empirical illustration on simulations and standard benchmarks validate our theoretical proofs.

Embedding models for deterministic Knowledge Graphs (KG) have been extensively studied, with the purpose of capturing latent semantic relations between entities and incorporating the structured knowledge into machine learning. However, there are many KGs that model uncertain knowledge, which typically model the inherent uncertainty of relations facts with a confidence score, and embedding such uncertain knowledge represents an unresolved challenge. The capturing of uncertain knowledge will benefit many knowledge-driven applications such as question answering and semantic search by providing more natural characterization of the knowledge. In this paper, we propose a novel uncertain KG embedding model UKGE, which aims to preserve both structural and uncertainty information of relation facts in the embedding space. Unlike previous models that characterize relation facts with binary classification techniques, UKGE learns embeddings according to the confidence scores of uncertain relation facts. To further enhance the precision of UKGE, we also introduce probabilistic soft logic to infer confidence scores for unseen relation facts during training. We propose and evaluate two variants of UKGE based on different learning objectives. Experiments are conducted on three real-world uncertain KGs via three tasks, i.e. confidence prediction, relation fact ranking, and relation fact classification. UKGE shows effectiveness in capturing uncertain knowledge by achieving promising results on these tasks, and consistently outperforms baselines on these tasks.

We introduce an approach for deep reinforcement learning (RL) that improves upon the efficiency, generalization capacity, and interpretability of conventional approaches through structured perception and relational reasoning. It uses self-attention to iteratively reason about the relations between entities in a scene and to guide a model-free policy. Our results show that in a novel navigation and planning task called Box-World, our agent finds interpretable solutions that improve upon baselines in terms of sample complexity, ability to generalize to more complex scenes than experienced during training, and overall performance. In the StarCraft II Learning Environment, our agent achieves state-of-the-art performance on six mini-games -- surpassing human grandmaster performance on four. By considering architectural inductive biases, our work opens new directions for overcoming important, but stubborn, challenges in deep RL.

We investigate a lattice-structured LSTM model for Chinese NER, which encodes a sequence of input characters as well as all potential words that match a lexicon. Compared with character-based methods, our model explicitly leverages word and word sequence information. Compared with word-based methods, lattice LSTM does not suffer from segmentation errors. Gated recurrent cells allow our model to choose the most relevant characters and words from a sentence for better NER results. Experiments on various datasets show that lattice LSTM outperforms both word-based and character-based LSTM baselines, achieving the best results.