相关论文: FORGE: Fragment-Oriented Ranking and Generation fo…

Searching for novel molecular compounds with desired properties is an important problem in drug discovery. Many existing frameworks generate molecules one atom at a time. We instead propose a flexible editing paradigm that generates…

Can LLM agents improve decision-making through self-generated memory without gradient updates? We propose FORGE (Failure-Optimized Reflective Graduation and Evolution), a staged, population-based protocol that evolves prompt-injected…

Molecule optimization is about generating molecule $Y$ with more desirable properties based on an input molecule $X$. The state-of-the-art approaches partition the molecules into a large set of substructures $S$ and grow the new molecule…

Combinatorial optimization problems are ubiquitous in science and engineering. Still, learning-based approaches to accelerate combinatorial optimization often require solving a large number of difficult instances to collect training data,…

We seek to automate the design of molecules based on specific chemical properties. Our primary contributions are a simpler method for generating SMILES strings guaranteed to be chemically valid, using a combination of a new context-free…

Retrieval-Augmented Generation (RAG) systems typically face constraints because of their inherent mechanism: a simple top-k semantic search [1]. The approach often leads to the incorporation of irrelevant or redundant information in the…

Molecular optimization is a central task in drug discovery that requires precise structural reasoning and domain knowledge. While large language models (LLMs) have shown promise in generating high-level editing intentions in natural…

Fragment-based drug discovery, in which molecular fragments are assembled into new molecules with desirable biochemical properties, has achieved great success. However, many fragment-based molecule generation methods show limited…

Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

The ability to design molecules while preserving similarity to a target molecule and/or property is crucial for various applications in drug discovery, chemical design, and biology. We introduce in this paper an efficient training-free…

Generating molecules that satisfy precise numeric constraints over multiple physicochemical properties is critical and challenging. Although large language models (LLMs) are expressive, they struggle with precise multi-objective control and…

Conditional natural language generation methods often require either expensive fine-tuning or training a large language model from scratch. Both are unlikely to lead to good results without a substantial amount of data and computational…

Molecule generation using generative AI is vital for drug discovery, yet class-specific datasets often contain fewer than 100 training examples. While fragment-based models handle limited data better than atom-based approaches, existing…

Large language models (LLMs) have transformed software development by enabling automated code generation, yet they frequently suffer from systematic errors that limit practical deployment. We identify two critical failure modes:…

Prompt quality plays a central role in controlling the behavior, reliability, and reasoning performance of large language models (LLMs), particularly for smaller open-source instruction-tuned models that depend heavily on explicit…

Scientific language models drive research innovation but require extensive fine-tuning on large datasets. This work enhances such models by improving their inference and evaluation capabilities with minimal or no additional training.…

Token representations influence the efficiency and adaptability of language models, yet conventional tokenization strategies impose rigid segmentation boundaries that do not adjust dynamically to evolving contextual relationships. The…

Language models can use verifiable rewards to improve at a wide variety of reasoning tasks. However, both parametric (e.g. RLVR) and non-parametric (e.g. prompt optimization) approaches to doing so typically require hundreds of training…

Molecular representation learning methods typically tokenize molecules as individual atoms or use rigid, rule-based fragment decompositions, limiting their ability to capture meaningful chemical substructure context. We introduce…