Daily Papers

In multi-goal Reinforcement Learning, an agent can share experience between related training tasks, resulting in better generalization for new tasks at test time. However, when the goal space has discontinuities and the reward is sparse, a majority of goals are difficult to reach. In this context, a curriculum over goals helps agents learn by adapting training tasks to their current capabilities. In this work we propose Stein Variational Goal Generation (SVGG), which samples goals of intermediate difficulty for the agent, by leveraging a learned predictive model of its goal reaching capabilities. The distribution of goals is modeled with particles that are attracted in areas of appropriate difficulty using Stein Variational Gradient Descent. We show that SVGG outperforms state-of-the-art multi-goal Reinforcement Learning methods in terms of success coverage in hard exploration problems, and demonstrate that it is endowed with a useful recovery property when the environment changes.

Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing inverse design, where specific desired properties can be requested during the generation process. However, conditioning of transformer-based approaches, in particular, is constrained by discrete tokenisation schemes and the risk of catastrophic forgetting during fine-tuning. This work introduces CrystaLLM-π (property injection), a conditional autoregressive framework that integrates continuous property representations directly into the transformer's attention mechanism. Two architectures, Property-Key-Value (PKV) Prefix attention and PKV Residual attention, are presented. These methods bypass inefficient sequence-level tokenisation and preserve foundational knowledge from unsupervised pre-training on Crystallographic Information Files (CIFs) as textual input. We establish the efficacy of these mechanisms through systematic robustness studies and evaluate the framework's versatility across two distinct tasks. First, for structure recovery, the model processes high-dimensional, heterogeneous X-ray diffraction patterns, achieving structural accuracy competitive with specialised models and demonstrating applications to experimental structure recovery and polymorph differentiation. Second, for materials discovery, the model is fine-tuned on a specialised photovoltaic dataset to generate novel, stable candidates validated by Density Functional Theory (DFT). It implicitly learns to target optimal band gap regions for high photovoltaic efficiency, demonstrating a capability to map complex structure-property relationships. CrystaLLM-π provides a unified, flexible, and computationally efficient framework for inverse materials design.

Real-world datasets collected from sensors or human inputs are prone to noise and errors, posing significant challenges for applying offline reinforcement learning (RL). While existing methods have made progress in addressing corrupted actions and rewards, they remain insufficient for handling corruption in high-dimensional state spaces and for cases where multiple elements in the dataset are corrupted simultaneously. Diffusion models, known for their strong denoising capabilities, offer a promising direction for this problem-but their tendency to overfit noisy samples limits their direct applicability. To overcome this, we propose Ambient Diffusion-Guided Dataset Recovery (ADG), a novel approach that pioneers the use of diffusion models to tackle data corruption in offline RL. First, we introduce Ambient Denoising Diffusion Probabilistic Models (DDPM) from approximated distributions, which enable learning on partially corrupted datasets with theoretical guarantees. Second, we use the noise-prediction property of Ambient DDPM to distinguish between clean and corrupted data, and then use the clean subset to train a standard DDPM. Third, we employ the trained standard DDPM to refine the previously identified corrupted data, enhancing data quality for subsequent offline RL training. A notable strength of ADG is its versatility-it can be seamlessly integrated with any offline RL algorithm. Experiments on a range of benchmarks, including MuJoCo, Kitchen, and Adroit, demonstrate that ADG effectively mitigates the impact of corrupted data and improves the robustness of offline RL under various noise settings, achieving state-of-the-art results.

In this work, we study the performance of sub-gradient method (SubGM) on a natural nonconvex and nonsmooth formulation of low-rank matrix recovery with ell_1-loss, where the goal is to recover a low-rank matrix from a limited number of measurements, a subset of which may be grossly corrupted with noise. We study a scenario where the rank of the true solution is unknown and over-estimated instead. The over-estimation of the rank gives rise to an over-parameterized model in which there are more degrees of freedom than needed. Such over-parameterization may lead to overfitting, or adversely affect the performance of the algorithm. We prove that a simple SubGM with small initialization is agnostic to both over-parameterization and noise in the measurements. In particular, we show that small initialization nullifies the effect of over-parameterization on the performance of SubGM, leading to an exponential improvement in its convergence rate. Moreover, we provide the first unifying framework for analyzing the behavior of SubGM under both outlier and Gaussian noise models, showing that SubGM converges to the true solution, even under arbitrarily large and arbitrarily dense noise values, and--perhaps surprisingly--even if the globally optimal solutions do not correspond to the ground truth. At the core of our results is a robust variant of restricted isometry property, called Sign-RIP, which controls the deviation of the sub-differential of the ell_1-loss from that of an ideal, expected loss. As a byproduct of our results, we consider a subclass of robust low-rank matrix recovery with Gaussian measurements, and show that the number of required samples to guarantee the global convergence of SubGM is independent of the over-parameterized rank.

We frame the problem of unifying representations in neural models as one of sparse model recovery and introduce a framework that extends sparse autoencoders (SAEs) to lifted spaces and infinite-dimensional function spaces, enabling mechanistic interpretability of large neural operators (NO). While the Platonic Representation Hypothesis suggests that neural networks converge to similar representations across architectures, the representational properties of neural operators remain underexplored despite their growing importance in scientific computing. We compare the inference and training dynamics of SAEs, lifted-SAE, and SAE neural operators. We highlight how lifting and operator modules introduce beneficial inductive biases, enabling faster recovery, improved recovery of smooth concepts, and robust inference across varying resolutions, a property unique to neural operators.

We present DYMAG, a graph neural network based on a novel form of message aggregation. Standard message-passing neural networks, which often aggregate local neighbors via mean-aggregation, can be regarded as convolving with a simple rectangular waveform which is non-zero only on 1-hop neighbors of every vertex. Here, we go beyond such local averaging. We will convolve the node features with more sophisticated waveforms generated using dynamics such as the heat equation, wave equation, and the Sprott model (an example of chaotic dynamics). Furthermore, we use snapshots of these dynamics at different time points to create waveforms at many effective scales. Theoretically, we show that these dynamic waveforms can capture salient information about the graph including connected components, connectivity, and cycle structures even with no features. Empirically, we test DYMAG on both real and synthetic benchmarks to establish that DYMAG outperforms baseline models on recovery of graph persistence, generating parameters of random graphs, as well as property prediction for proteins, molecules and materials. Our code is available at https://github.com/KrishnaswamyLab/DYMAG.

The ability to measure and track the speed and trajectory of a community's post-disaster recovery is essential to inform resource allocation and prioritization. The current survey-based approaches to examining community recovery, however, have significant lags and put the burden of data collection on affected people. Also, the existing literature lacks quantitative measures for important milestones to inform the assessment of recovery trajectory. Recognizing these gaps, this study uses location-based data related to visitation patterns and credit card transactions to specify critical recovery milestones related to population activity recovery. Using data from 2017 Hurricane Harvey in Harris County (Texas), the study specifies four critical post-disaster recovery milestones and calculates quantitative measurements of the length of time between the end of a hazard event and when the spatial areas (census tracts) reached these milestones based on fluctuations in visits to essential and non-essential facilities, and essential and non-essential credit card transactions. Accordingly, an integrated recovery metric is created for an overall measurement of each spatial area's recovery progression. Exploratory statistical analyses were conducted to examine whether variations in community recovery progression in achieving the critical milestones is correlated to its flood status, socioeconomic characteristics, and demographic composition. Finally, the extent of spatial inequality is examined. The results show the presence of moderate spatial inequality in population activity recovery in Hurricane Harvey, based upon which the inequality of recovery is measured. Results of this study can benefit post-disaster recovery resource allocation as well as improve community resilience towards future natural hazards.