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Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive…

The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that enables the discovery of viable synthetic routes for complex…

Can we leverage LLMs to model the process of discovering novel language model (LM) architectures? Inspired by real research, we propose a multi-agent LLM approach that simulates the conventional stages of research, from ideation and…

Process discovery methods have obtained remarkable achievements in Process Mining, delivering comprehensible process models to enhance management capabilities. However, selecting the suitable method for a specific event log highly relies on…

As Large Language Models (LLMs) become increasingly prevalent, their generated outputs are proliferating across the web, risking a future where machine-generated content dilutes human-authored text. Since online data is the primary resource…

Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics, and beyond. Integrating material structure data with…

Thermoelectric materials can achieve direct energy conversion between electricity and heat, thus can be applied to waste heat harvesting and solid-state cooling. The discovery of new thermoelectric materials is mainly based on experiments…

Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…

Additive manufacturing has become one of the forefront technologies in fabrication, enabling new products impossible to manufacture before. Although many materials exist for additive manufacturing, they typically suffer from performance…

One of the most striking findings in modern research on large language models (LLMs) is that scaling up compute during training leads to better results. However, less attention has been given to the benefits of scaling compute during…

Retrosynthesis prediction aims to infer the reactant molecule based on a given product molecule, which is a fundamental task in chemical synthesis. However, existing models rely on static pattern-matching paradigm, which limits their…

Language models (LMs) increasingly drive real-world applications that require world knowledge. However, the internal processes through which models turn data into representations of knowledge and beliefs about the world, are poorly…

Recent research has explored using Large Language Models for recommendation tasks by transforming user interaction histories and item metadata into text prompts, then having the LLM produce rankings or recommendations. A promising approach…

Real-world multimodal applications often require any-to-any capabilities, enabling both understanding and generation across modalities including text, image, audio, and video. However, integrating the strengths of autoregressive language…

Retrieval Augmented Generation (RAG) is a technique used to augment Large Language Models (LLMs) with contextually relevant, time-critical, or domain-specific information without altering the underlying model parameters. However,…

Large language models (LLMs) are widely used in retrieval-augmented generation (RAG) to incorporate external knowledge at inference time. However, when retrieved contexts are noisy, incomplete, or heterogeneous, a single generation process…

Mechanical metamaterials utilize intricate architectural designs to achieve advanced properties beyond those of their bulk counterparts. Existing metamaterial designs often rely on design inspirations and extensive experimental and…

A main task in condensed-matter physics is to recognize, classify, and characterize phases of matter and the corresponding phase transitions, for which machine learning provides a new class of research tools due to the remarkable…

Materials discovery and development are critical for addressing global challenges. Yet, the exponential growth in materials science literature comprising vast amounts of textual data has created significant bottlenecks in knowledge…

Creating high-quality materials in computer graphics is a challenging and time-consuming task, which requires great expertise. To simplify this process, we introduce MatFuse, a unified approach that harnesses the generative power of…