A Padding Method for Enhanced Encoding of Inorganic Structures with Varying Chemical Compositions

Designing novel inorganic materials through generative models remains an important challenge for material science, driven by the complexity and diversity of inorganic structures across expansive chemical compositions and structural landscape. The vast combinatorial space of inorganic compounds demands innovative, AI-driven approaches to overcome limitations in generative accuracy and efficiency. To address this, we introduce a novel method that redefines the encoding and generation of inorganic materials by utilizing domain-specific symmetry-aware representation. Our approach not only refines the representation of intricate inorganic structures but also contributes to the field of material discovery by enhancing the precision and stability of generated candidates. Central to our methodology is a novel padding technique that exploits crystal symmetry information to enhance the encoding process. By integrating Wyckoff position length-aware padding into an encoder architecture, we achieve a more robust informed representation of inorganic materials. This symmetry-driven enhancement improves deep learning models to generate stable, previously unexplored inorganic structures with superior accuracy and computational efficiency. Furthermore, we introduce an end-to-end system that leverages the machine learning potential models to seamlessly generate novel, even those unseen in the training data, and stable inorganic materials from initial data to validated output. This pipeline integrates advanced generative models with stability analysis, marking a significant leap forward in the automated exploration and design of next-generation inorganic materials. Our method improved reconstruction accuracy 5.3% in proton conductor data, and generated 63.5% more novel stable inorganic material to baseline model on the perov-5 dataset.

Adaptive Targeted Dynamic Chunking for Tokenization-Free Hierarchical Model

Tokenization-free hierarchical models are emerging as a promising alternative to traditional Large Language Models (LLMs), addressing inherent preprocessing issues such as vocabulary design complexity, out-of-vocabulary (OOV) errors, and language-specific constraints. However, a significant challenge in these byte-level methods is the optimization of the compression ratio, a critical factor that dictates model performance for processing bytes data via chunks. In this paper, we propose Adaptive Targeted Dynamic Chunking (ATDC), a novel byte-compression control mechanism designed to enhance the effectiveness of dynamic chunking within hierarchical architectures. Our approach utilizes curriculum learning to progressively adjust the compression ratio during training, transitioning from low to high compression to stabilize the learning process. We provide an analysis establishing the relationship between the target compression ratio and Bytes-Per-Innermost-Chunk (BPIC), allowing for tracking of chunk-size evolution throughout the training phase. Evaluations conducted on the FineWeb-Edu 100B dataset demonstrate that hierarchical models equipped with ATDC achieve competitive Bits-Per-Byte (BPB) performance compared to conventional baselines operating at both byte and token levels. Furthermore, the proposed method exhibits more stable training dynamics and superior final performance across diverse downstream tasks compared to models using fixed compression ratios, while maintaining the inherent robustness and flexibility of byte-level processing.