Large language models (LLMs) are emerging as a powerful tool in chemistry across multiple domains. In chemistry, LLMs are able to accurately predict properties, design new molecules, optimize synthesis pathways, and accelerate drug and material discovery. A core emerging idea is combining LLMs with chemistry-specific tools like synthesis planners and databases, leading to so-called "agents." This review covers LLMs' recent history, current capabilities, design, challenges specific to chemistry, and future directions. Particular attention is given to agents and their emergence as a cross-chemistry paradigm. Agents have proven effective in diverse domains of chemistry, but challenges remain. It is unclear if creating domain-specific versus generalist agents and developing autonomous pipelines versus "co-pilot" systems will accelerate chemistry. An emerging direction is the development of multi-agent systems using a human-in-the-loop approach. Due to the incredibly fast development of this field, a repository has been built to keep track of the latest studies: https://github.com/ur-whitelab/LLMs-in-science.

We propose a pretraining method to use Self-Supervised Speech (SSS) model to creating more compact Speech-to-text Translation. In contrast to using the SSS model for initialization, our method is more suitable to memory constrained scenario such as on-device deployment. Our method is based on Discrete Speech Units (DSU) extracted from the SSS model. In the first step, our method pretrains two smaller encoder-decoder models on 1) Filterbank-to-DSU (Fbk-to-DSU) and 2) DSU-to-Translation (DSU-to-Trl) data respectively. The DSU thus become the distillation inputs of the smaller models. Subsequently, the encoder from the Fbk-to-DSU model and the decoder from the DSU-to-Trl model are taken to initialise the compact model. Finally, the compact model is finetuned on the paired Fbk-Trl data. In addition to being compact, our method requires no transcripts, making it applicable to low-resource settings. It also avoids speech discretization in inference and is more robust to the DSU tokenization. Evaluation on CoVoST-2 (X-En) shows that our method has consistent improvement over the baseline in three metrics while being compact i.e., only half the SSS model size.

As the diversity of users increases, the capability of providing personalized responses by large language models (LLMs) has become increasingly important. Existing approaches have only limited successes in LLM personalization, due to the absence of personalized learning or the reliance on shared personal data. This paper proposes a new approach for a few-shot personalization of LLMs with their mis-aligned responses (Fermi). Our key idea is to learn a set of personalized prompts for each user by progressively improving the prompts using LLMs, based on user profile (e.g., demographic information) and a few examples of previous opinions. During an iterative process of prompt improvement, we incorporate the contexts of mis-aligned responses by LLMs, which are especially crucial for the effective personalization of LLMs. In addition, we develop an effective inference method to further leverage the context of the test query and the personalized prompts. Our experimental results demonstrate that Fermi significantly improves performance across various benchmarks, compared to the best-performing baselines.

Modern spectroscopic surveys can only target a small fraction of the vast amount of photometrically cataloged sources in wide-field surveys. Here, we report the development of a generative AI method capable of predicting optical galaxy spectra from photometric broad-band images alone. This method draws from the latest advances in diffusion models in combination with contrastive networks. We pass multi-band galaxy images into the architecture to obtain optical spectra. From these, robust values for galaxy properties can be derived with any methods in the spectroscopic toolbox, such as standard population synthesis techniques and Lick indices. When trained and tested on 64x64-pixel images from the Sloan Digital Sky Survey, the global bimodality of star-forming and quiescent galaxies in photometric space is recovered, as well as a mass-metallicity relation of star-forming galaxies. The comparison between the observed and the artificially created spectra shows good agreement in overall metallicity, age, Dn4000, stellar velocity dispersion, and E(B-V) values. Photometric redshift estimates of our generative algorithm can compete with other current, specialized deep-learning techniques. Moreover, this work is the first attempt in the literature to infer velocity dispersion from photometric images. Additionally, we can predict the presence of an active galactic nucleus up to an accuracy of 82%. With our method, scientifically interesting galaxy properties, normally requiring spectroscopic inputs, can be obtained in future data sets from large-scale photometric surveys alone. The spectra prediction via AI can further assist in creating realistic mock catalogs.

Multilingual Knowledge Graph Completion (mKGC) aim at solving queries like (h, r, ?) in different languages by reasoning a tail entity t thus improving multilingual knowledge graphs. Previous studies leverage multilingual pretrained language models (PLMs) and the generative paradigm to achieve mKGC. Although multilingual pretrained language models contain extensive knowledge of different languages, its pretraining tasks cannot be directly aligned with the mKGC tasks. Moreover, the majority of KGs and PLMs currently available exhibit a pronounced English-centric bias. This makes it difficult for mKGC to achieve good results, particularly in the context of low-resource languages. To overcome previous problems, this paper introduces global and local knowledge constraints for mKGC. The former is used to constrain the reasoning of answer entities, while the latter is used to enhance the representation of query contexts. The proposed method makes the pretrained model better adapt to the mKGC task. Experimental results on public datasets demonstrate that our method outperforms the previous SOTA on Hits@1 and Hits@10 by an average of 12.32% and 16.03%, which indicates that our proposed method has significant enhancement on mKGC.

Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target molecule can often be synthesized with multiple different reactions, it is not clear how to verify the feasibility of a reaction, because the available datasets cover only a tiny fraction of the possible solutions. Consequently, the existing models are not encouraged to explore the space of possible reactions sufficiently. In this paper, we propose a novel single-step retrosynthesis model, RetroGFN, that can explore outside the limited dataset and return a diverse set of feasible reactions by leveraging a feasibility proxy model during the training. We show that RetroGFN achieves competitive results on standard top-k accuracy while outperforming existing methods on round-trip accuracy. Moreover, we provide empirical arguments in favor of using round-trip accuracy which expands the notion of feasibility with respect to the standard top-k accuracy metric.

We introduce SetBERT, a fine-tuned BERT-based model designed to enhance query embeddings for set operations and Boolean logic queries, such as Intersection (AND), Difference (NOT), and Union (OR). SetBERT significantly improves retrieval performance for logic-structured queries, an area where both traditional and neural retrieval methods typically underperform. We propose an innovative use of inversed-contrastive loss, focusing on identifying the negative sentence, and fine-tuning BERT with a dataset generated via prompt GPT. Furthermore, we demonstrate that, unlike other BERT-based models, fine-tuning with triplet loss actually degrades performance for this specific task. Our experiments reveal that SetBERT-base not only significantly outperforms BERT-base (up to a 63% improvement in Recall) but also achieves performance comparable to the much larger BERT-large model, despite being only one-third the size.

It is widely acknowledged that large language models (LLMs) encode a vast reservoir of knowledge after being trained on mass data. Recent studies disclose knowledge conflicts in LLM generation, wherein outdated or incorrect parametric knowledge (i.e., encoded knowledge) contradicts new knowledge provided in the context. To mitigate such knowledge conflicts, we propose a novel framework, IRCAN (Identifying and Reweighting Context-Aware Neurons) to capitalize on neurons that are crucial in processing contextual cues. Specifically, IRCAN first identifies neurons that significantly contribute to context processing, utilizing a context-aware attribution score derived from integrated gradients. Subsequently, the identified context-aware neurons are strengthened via reweighting. In doing so, we steer LLMs to generate context-sensitive outputs with respect to the new knowledge provided in the context. Extensive experiments conducted across a variety of models and tasks demonstrate that IRCAN not only achieves remarkable improvements in handling knowledge conflicts but also offers a scalable, plug-andplay solution that can be integrated seamlessly with existing models.

Retrieval-augmented generation has gained popularity as a framework to enhance large language models with external knowledge. However, its effectiveness hinges on the retrieval robustness of the model. If the model lacks retrieval robustness, its performance is constrained by the accuracy of the retriever, resulting in significant compromises when the retrieved context is irrelevant. In this paper, we evaluate the "implicit" retrieval robustness of various large language models, instructing them to directly output the final answer without explicitly judging the relevance of the retrieved context. Our findings reveal that fine-tuning on a mix of gold and distracting context significantly enhances the model's robustness to retrieval inaccuracies, while still maintaining its ability to extract correct answers when retrieval is accurate. This suggests that large language models can implicitly handle relevant or irrelevant retrieved context by learning solely from the supervision of the final answer in an end-to-end manner. Introducing an additional process for explicit relevance judgment can be unnecessary and disrupts the end-to-end approach.

Automatic grammar coaching serves an important purpose of advising on standard grammar varieties while not imposing social pressures or reinforcing established social roles. Such systems already exist but most of them are for English and few of them offer meaningful feedback. Furthermore, they typically rely completely on neural methods and require huge computational resources which most of the world cannot afford. We propose a grammar coaching system for Spanish that relies on (i) a rich linguistic formalism capable of giving informative feedback; and (ii) a faster parsing algorithm which makes using this formalism practical in a real-world application. The approach is feasible for any language for which there is a computerized grammar and is less reliant on expensive and environmentally costly neural methods. We seek to contribute to Greener AI and to address global education challenges by raising the standards of inclusivity and engagement in grammar coaching.