13 accepted papers
The rapid expansion of materials databases offers unprecedented opportunities for accelerating materials discovery via machine learning. However, the widespread assumption that larger datasets inherently produce better models does not hold in practice. We propose FUSION (Fusing Uncertainty with Stru
Generating periodic data---such as fractional atomic coordinates in crystal structures and phase patterns in compressive light-field (CLF) displays---is challenging because wrap-around boundaries complicate probabilistic modeling and learning. While Bayesian Flow Networks (BFNs) offer a powerful gen…
Generalized Category Discovery (GCD) aims to identify both known and novel categories in unlabeled data by leveraging knowledge from labeled datasets. Current methods employ supervised contrastive learning on labeled data to capture known category structures but neglect unlabeled data, limiting thei…
In this paper, we introduce CFDONEval, a comprehensive evaluation of 12 operator-learning-based neural network (ON) models to simulate 7 benchmark fluid dynamics problems. These problems cover a range of 2D scenarios, including Darcy flow, two-phase flow, Taylor-Green vortex, lid-driven cavity flow,
Due to the rise in antimicrobial resistance, identifying novel compounds with antibiotic potential is crucial for combatting this global health issue. However, traditional drug development methods are costly and inefficient. Recognizing the pressing need for more effective solutions, researchers hav…
Supervised machine learning techniques are increasingly being adopted to speed up electronic structure predictions, serving as alternatives to first-principles methods like Density Functional Theory (DFT). Although current DFT datasets mainly emphasize chemical properties and atomic forces, the prec…
In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CSP as a conditional generation task. However, ensuring permutation, rotation, and periodic translation equivariance durin…
Superconductivity is a fascinating phenomenon observed in certain materials under certain conditions. However, some critical aspects of it, such as the relationship between superconductivity and materials' chemical/structural features, still need to be understood. Recent successes of data-driven app…
Generalized Category Discovery (GCD) aims to identify a mix of known and novel categories within unlabeled data sets providing a more realistic setting for image recognition. Essentially GCD needs to remember existing patterns thoroughly to recognize novel categories. Recent state-of-the-art method…
Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (**e.g.** diffusion models), this task encounters unique challenges owing to the symmetric geometry of crystal structures---the invariance o…
Vision-Dialog Navigation (VDN) requires an agent to ask questions and navigate following the human responses to find target objects. Conventional approaches are only allowed to ask questions at predefined locations, which are built upon expensive dialogue annotations, and inconvenience the real-word…
Constructing proper representations of molecules lies at the core of numerous tasks such as molecular property prediction and drug design. Graph neural networks, especially message passing neural network (MPNN) and its variants, have recently made remarkable achievements in molecular graph modeling.…
In recent years, blockchain technology has created a new cryptocurrency world and has attracted a lot of attention. It also is rampant with various scams. For example, phishing scams have grabbed a lot of money and has become an important threat to users' financial security in the blockchain ecosyst…