相关论文: Atoms as Language: VQ-Atom: Semantic Discretizatio…

Recent advances in language modeling have witnessed the rise of highly desirable emergent capabilities, such as reasoning and in-context learning. However, vision models have yet to exhibit comparable progress in these areas. In this paper,…

Tokenization algorithms that merge the units of a base vocabulary into larger, variable-rate units have become standard in natural language processing tasks. This idea, however, has been mostly overlooked when the vocabulary consists of…

Pretraining language models with next-token prediction on massive text corpora has delivered phenomenal zero-shot, few-shot, transfer learning and multi-tasking capabilities on both generative and discriminative language tasks. Motivated by…

While Vision Language Models (VLMs) have demonstrated remarkable capabilities in general visual understanding, their application in the chemical domain has been limited, with previous works predominantly focusing on text and thus…

Pathologists have a rich vocabulary with which they can describe all the nuances of cellular morphology. In their world, there is a natural pairing of images and words. Recent advances demonstrate that machine learning models can now be…

Atom probe tomography (APT) is ideally suited to characterize and understand the interplay of chemical segregation and microstructure in modern multicomponent materials. Yet, the quantitative analysis typically relies on human expertise to…

DNA language models are increasingly used to represent genomic sequence, yet their effectiveness depends critically on how raw nucleotides are converted into model inputs. Unlike natural language, DNA offers no canonical boundaries, making…

Tokenizing raw texts into word units is an essential pre-processing step for critical tasks in the NLP pipeline such as tagging, parsing, named entity recognition, and more. For most languages, this tokenization step straightforward.…

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

Continual learning requires to overcome catastrophic forgetting when training a single model on a sequence of tasks. Recent top-performing approaches are prompt-based methods that utilize a set of learnable parameters (i.e., prompts) to…

Molecular language modeling tasks such as molecule captioning have been recognized for their potential to further understand molecular properties that can aid drug discovery or material synthesis based on chemical reactions. Unlike the…

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…

In recent years, deep learning techniques have made significant strides in molecular generation for specific targets, driving advancements in drug discovery. However, existing molecular generation methods present significant limitations:…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

While Large Language Models (LLMs) have shown exceptional generalization capabilities, their ability to process graph data, such as molecular structures, remains limited. To bridge this gap, this paper proposes Graph2Token, an efficient…

With recent rapid growth of large language models (LLMs), discrete speech tokenization has played an important role for injecting speech into LLMs. However, this discretization gives rise to a loss of information, consequently impairing…

Machine learning has transformed material discovery for inorganic compounds and small molecules, yet polymers remain largely inaccessible to these methods. While data scarcity is often cited as the primary bottleneck, we demonstrate that…

We present a novel approach to feature labeling using gradient descent in token-space. While existing methods typically use language models to generate hypotheses about feature meanings, our method directly optimizes label representations…

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction…

We devise an approach for targeted molecular design, a problem of interest in computational drug discovery: given a target protein site, we wish to generate a chemical with both high binding affinity to the target and satisfactory…