Related papers: Retro-Expert: Collaborative Reasoning for Interpre…

Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product. The vast number of possible chemical transformations makes the size of the search…

Large language model (LLM) agent evaluators leverage specialized tools to ground the rational decision-making of LLMs, making them well-suited to aid in scientific discoveries, such as constrained retrosynthesis planning. Constrained…

There is a growing concern about typically opaque decision-making with high-performance machine learning algorithms. Providing an explanation of the reasoning process in domain-specific terms can be crucial for adoption in risk-sensitive…

Although large language models (LLMs) have significant potential to advance chemical discovery, current LLMs lack core chemical knowledge, produce unreliable reasoning trajectories, and exhibit suboptimal performance across diverse chemical…

As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule. Existing template-free approaches only consider the graph structures of the target molecule,…

Reinforcement learning (RL) has demonstrated its ability to solve high dimensional tasks by leveraging non-linear function approximators. However, these successes are mostly achieved by 'black-box' policies in simulated domains. When…

We cast retrosynthesis as a machine translation problem by introducing a special Tensor2Tensor, an entire attention-based and fully data-driven model. Given a data set comprising about 50,000 diverse reactions extracted from USPTO patents,…

While large language models (LLMs) have demonstrated impressive performance in question-answering tasks, their performance is limited when the questions require knowledge that is not included in the model's training data and can only be…

Automated interpretability systems aim to reduce the need for human labor and scale analysis to increasingly large models and diverse tasks. Recent efforts toward this goal leverage large language models (LLMs) at increasing levels of…

Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes, but at present it is cumbersome and…

Sequential recommendation is to predict the next item of interest for a user, based on her/his interaction history with previous items. In conventional sequential recommenders, a common approach is to model item sequences using discrete…

Chemical reaction prediction is pivotal for accelerating drug discovery and synthesis planning. Despite advances in data-driven models, current approaches are hindered by an overemphasis on parameter and dataset scaling. Some methods…

Recent efforts in Machine Learning (ML) interpretability have focused on creating methods for explaining black-box ML models. However, these methods rely on the assumption that simple approximations, such as linear models or decision-trees,…

Explainable Artificial Intelligence (XAI) is an emerging field in AI that aims to address the opaque nature of machine learning models. Furthermore, it has been shown that XAI can be used to extract input-output relationships, making them a…

Retrieval-augmented generation has gained significant attention due to its ability to integrate relevant external knowledge, enhancing the accuracy and reliability of the LLMs' responses. Most of the existing methods apply a dynamic…

Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and misalignment with expert-level chemistry skills. To address…

Retrosynthesis consists of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found with the goal to provide a synthesis route. Its two primary research…

In complex inferential tasks like question answering, machine learning models must confront two challenges: the need to implement a compositional reasoning process, and, in many applications, the need for this reasoning process to be…

Explainable recommender systems are designed to elucidate the explanation behind each recommendation, enabling users to comprehend the underlying logic. Previous works perform rating prediction and explanation generation in a multi-task…

We propose a large language model explainability technique for obtaining faithful natural language explanations by grounding the explanations in a reasoning process. When converted to a sequence of tokens, the outputs of the reasoning…