First, a student model is trained to recover the classifier'spredictions andtomatch theexplanations givenbytheexplainer.

To address pressing scientific challenges such as climate change, increasingly sophisticated generative artificial intelligence models are being developed that can efficiently sample the large chemical space of possible functional materials. These models can quickly sample new chemical compositions paired with crystal structures. They are typically evaluated using uniqueness and novelty metrics, which depend on a chosen crystal distance function. However, the most prevalent distance function has four limitations: it fails to quantify the degree of similarity between compounds, cannot distinguish compositional difference and structural difference, lacks Lipschitz continuity against shifts in atomic coordinates, and results in a uniqueness metric that is not invariant against the permutation of generated samples. In this work, we propose using two continuous distance functions to evaluate uniqueness and novelty, which theoretically overcome these limitations. Our experiments show that these distances reveal insights missed by traditional distance functions, providing a more reliable basis for evaluating and comparing generative models for inorganic crystals.

While deep learning's performance has led it to become the dominant paradigm in machine learning,

In addition to a policy update, AC methods employ a parallel critic update to bootstrap the Q-value for policy gradient estimation, which often enjoys reduced variance and fast convergence in training. Despite the empirical success, theoretical analysis of AC in the most practical form remains challenging. Existing works mostly focus on either the double-loop or the two-timescale variants. In double-loop AC, the actor is updated in the outer loop only after the critic takes sufficiently many steps to have an accurate estimation of the Q-value in the inner loop [ Y anget al., 2019; Kumar et al., 2019; Wang et al., 2019 ] . Hence, the convergence of the critic is decoupled from that of the actor. The analysis is separated into a policy evaluation sub-problem in the inner loop and a perturbed gradient descent in the outer loop. In two-timescale AC, the actor and the critic are updated simultaneously in each iteration using stepsizes of different timescales. The actor stepsize (denoted by α t in the sequel) is typically smaller than that of the critic (denoted by β t in the sequel), with their ratio going to zero as the iteration number goes to infinity (i.e., lim t α t/β t = 0). The two-timescale allows the critic to approximate the correct Q-value asymptotically.

Previous work has shown that the languages recognized by average-hard attention transformers (AHATs) and softmax-attention transformers (SMATs) are within the circuit complexity class TC$^0$. However, these results assume limited-precision arithmetic: using floating-point numbers with O(log n) bits (where n is the length of the input string), Strobl showed that AHATs can be approximated in L-uniform TC$^0$, and Merrill and Sabharwal showed that SMATs can be approximated in DLOGTIME-uniform TC$^0$. Here, we improve these results, showing that AHATs with no approximation, SMATs with O(poly(n)) bits of floating-point precision, and SMATs with at most $2^{-O(poly(n))}$ absolute error are all in DLOGTIME-uniform TC$^0$.

Recent successes suggest that parameter-efficient fine-tuning of foundation models as the state-of-the-art method for transfer learning in vision, replacing the rich literature of alternatives such as meta-learning. In trying to harness the best of both worlds, meta-tuning introduces a subsequent optimization stage of foundation models but has so far only shown limited success and crucially tends to underperform on out-of-distribution (OOD) tasks. In this paper, we introduce Sparse MetA-Tuning (SMAT), a method inspired by sparse mixture-of-experts approaches and trained to isolate subsets of pre-trained parameters automatically for meta-tuning on each task. SMAT successfully overcomes OOD sensitivity and delivers on the promise of enhancing the transfer abilities of vision foundation models beyond parameter-efficient fine-tuning. We establish new state-of-the-art results on a challenging combination of Meta-Dataset augmented with additional OOD tasks in both zero-shot and gradient-based adaptation settings. In addition, we provide a thorough analysis of the superiority of learned over hand-designed sparsity patterns for sparse expert methods and the pivotal importance of the sparsity level in balancing between in-distribution and out-of-distribution generalization. Our code is publicly available.

The actor-critic (AC) reinforcement learning algorithms have been the powerhouse behind many challenging applications. Nevertheless, its convergence is fragile in general. To study its instability, existing works mostly consider the uncommon double-loop variant or basic models with finite state and action space. We investigate the more practical single-sample two-timescale AC for solving the canonical linear quadratic regulator (LQR) problem, where the actor and the critic update only once with a single sample in each iteration on an unbounded continuous state and action space. Existing analysis cannot conclude the convergence for such a challenging case. We develop a new analysis framework that allows establishing the global convergence to an $\epsilon$-optimal solution with at most an $\mathcal{O}(\epsilon^{-2.5})$ sample complexity. To our knowledge, this is the first finite-time convergence analysis for the single sample two-timescale AC for solving LQR with global optimality. The sample complexity improves those of other variants by orders, which sheds light on the practical wisdom of single sample algorithms. We also further validate our theoretical findings via comprehensive simulation comparisons.

Modern machine learning models are opaque, and as a result there is a burgeoning academic subfield on methods that explain these models' behavior. However, what is the precise goal of providing such explanations, and how can we demonstrate that explanations achieve this goal? Some research argues that explanations should help teach a student (either human or machine) to simulate the model being explained, and that the quality of explanations can be measured by the simulation accuracy of students on unexplained examples. In this work, leveraging meta-learning techniques, we extend this idea to improve the quality of the explanations themselves, specifically by optimizing explanations such that student models more effectively learn to simulate the original model. We train models on three natural language processing and computer vision tasks, and find that students trained with explanations extracted with our framework are able to simulate the teacher significantly more effectively than ones produced with previous methods. Through human annotations and a user study, we further find that these learned explanations more closely align with how humans would explain the required decisions in these tasks. Our code is available at https://github.com/coderpat/learning-scaffold