Austria

Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability and generalizability to novel optimization tasks. Meanwhile, Large Language Models (LLMs) demonstrate remarkable out-of-domain generalizability to novel tasks. To demonstrate LLMs&#39; potential for molecule optimization, we introduce $\mathtt{MuMOInstruct}$, the first high-quality instruction-tuning dataset specifically focused on multi-property molecule optimization tasks. Leveraging $\mathtt{MuMOInstruct}$, we develop $\mathtt{GeLLM^3O}$s, a series of instruction-tuned LLMs for molecule optimization. Extensive evaluations across 5 in-domain and 5 out-of-domain tasks demonstrate that $\mathtt{GeLLM^3O}$s consistently outperform state-of-the-art baselines. $\mathtt{GeLLM^3O}$s also exhibit outstanding zero-shot generalization to unseen tasks, significantly outperforming powerful closed-source LLMs. Such strong generalizability demonstrates the tremendous potential of $\mathtt{GeLLM^3O}$s as foundational models for molecule optimization, thereby tackling novel optimization tasks without resource-intensive retraining. $\mathtt{MuMOInstruct}$ and code are accessible through https://github.com/ninglab/GeLLMO.

ACL 2025

\mathtt{GeLLM^3O}: Generalizing Large Language Models for Multi-property Molecule Optimization

molecule optimization

ai for science

foundation models

large language models

We are pleased to announce the Thirty-Ninth AAAI Conference on Artificial Intelligence (AAAI-25), which will be held in Philadelphia, Pennsylvania at the Pennsylvania Convention Center from February 25 to March 4, 2025.

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-25 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.

### [Invited Speakers](https://aaai.org/conference/aaai/aaai-25/aaai-25-invited-speakers/)

Register [here](https://aaai.org/conference/aaai/aaai-25/registration/)

AAAI 2025

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-25 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.



Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability and generalizability to novel optimization tasks. Meanwhile, Large Language Models (LLMs) demonstrate remarkable out-of-domain generalizability to novel tasks. To demonstrate LLMs' potential for molecule optimization, we introduce $\mathtt{MuMOInstruct}$, the first high-quality instruction-tuning dataset specifically focused on multi-property molecule optimization tasks. Leveraging $\mathtt{MuMOInstruct}$, we develop $\mathtt{GeLLM^3O}$s, a series of instruction-tuned LLMs for molecule optimization. Extensive evaluations across 5 in-domain and 5 out-of-domain tasks demonstrate that $\mathtt{GeLLM^3O}$s consistently outperform state-of-the-art baselines. $\mathtt{GeLLM^3O}$s also exhibit outstanding zero-shot generalization to unseen tasks, significantly outperforming powerful closed-source LLMs. Such strong generalizability demonstrates the tremendous potential of $\mathtt{GeLLM^3O}$s as foundational models for molecule optimization, thereby tackling novel optimization tasks without resource-intensive retraining. $\mathtt{MuMOInstruct}$ and code are accessible through https://github.com/ninglab/GeLLMO.

technical paper

### Welcome to The 63rd Annual Meeting of the Association for Computational Linguistics (ACL 2025)

Message from the General Chair: 
*It is my great pleasure and honor to welcome you to the 63rd Annual Meeting of the Association for Computational Linguistics (ACL 2025), held in beautiful Vienna, Austria, from July 27 to August 1, 2025. ACL2025continues our field’s tradition of excellence in scholarship, innovation, and inclusivity, and I am deeply grateful to the many volunteers who have worked tirelessly to bring this event to life.* 
[Read more](https://drive.google.com/file/d/1GI_hvOpjswAuYdUTromfeDiPpCcqidwg/view?usp=sharing)

To access this event page, you need to log in with the **email address you registered with**. Access credentials will be sent to your email from Underline - subject line "Welcome to ACL 2025". Please be sure to check your spam email folder if you do not see an email confirmation right away.

Please log in

To access this event page, you need to log in with the **email address you registered with**. 

Welcome to The 63rd Annual Meeting of the Association for Computational Linguistics (ACL 2025)

Follow-up question generation is an essential feature of dialogue systems as it can reduce conversational ambiguity and enhance modeling complex interactions. Conversational contexts often pose core NLP challenges such as (i) extracting relevant information buried in fragmented data sources, and (ii) modeling parallel thought processes. These two challenges occur frequently in medical dialogue as a doctor asks questions based not only on patient utterances but also their prior EHR data and current diagnostic hypotheses. Asking medical questions in asynchronous conversations compounds these issues as doctors can only rely on static EHR information to motivate follow-up questions. 

To address these challenges, we introduce FollowupQ, a novel framework for enhancing asynchronous medical conversation.
FollowupQ is a multi-agent framework that processes patient messages and EHR data to generate personalized follow-up questions, clarifying patient-reported medical conditions. FollowupQ reduces requisite provider follow-up communications by 34%. It also improves performance by 17% and 5% on real and synthetic data, respectively. We also release the first public dataset of asynchronous medical messages with linked EHR data alongside 2,300 follow-up questions written by clinical experts for the wider NLP research community.

Follow-up Question Generation For Enhanced Patient-Provider Conversations

This paper develops an ensemble method for fine-tuning a language model to multiple datasets. Existing methods, such as quantized LoRA (QLoRA), are efficient when adapting to a single dataset. When training on multiple datasets of different tasks, a common setup in practice, it remains unclear how to design an efficient adaptation for fine-tuning language models. We propose to use an ensemble of multiple smaller adapters instead of a single adapter per task. We design an efficient algorithm that partitions $n$ datasets into $m$ groups, where $m$ is typically much smaller than $n$ in practice, and train one adapter for each group before taking a weighted combination to form the ensemble. The algorithm leverages a first-order approximation property of low-rank adaptation to quickly obtain the fine-tuning performances of dataset combinations since methods like LoRA stay close to the base model. Hence, we use the gradients of the base model to estimate its behavior during fine-tuning. Empirically, this approximation holds with less than $1$% error on models with up to $34$ billion parameters, leading to an estimation of true fine-tuning performances under $5$% error while speeding up computation compared to base fine-tuning by $105$ times. When applied to fine-tune Llama and GPT models on ten text classification tasks, our approach provides up to $10$% higher average test accuracy over QLoRA, with only $9$% more FLOPs. On a Llama model with $34$ billion parameters, an ensemble of QLoRA increases test accuracy by $3$% compared to QLoRA, with only $8$% more FLOPs.

Efficient Ensemble for Fine-tuning Language Models on Multiple Datasets

Embedding models play a crucial role in machine learning. However, the continuous development of new models presents a major challenge: migrating to a potentially superior model often requires the computationally expensive process of re-embedding entire datasets—without any guarantee of performance improvement. This paper presents Embedding-Converter, a novel framework for efficiently transforming embeddings between different models, thus avoiding costly `re-embedding'. The proposed approach achieves 100 times faster and cheaper computations in real-world applications. Experiments show that Embedding-Converter not only streamlines transitions to new models, but can also improve upon the source model's performance, approaching that of the target model. This facilitates efficient evaluation and broader adoption of new embedding models by significantly reducing the overhead of model switching. Furthermore, Embedding-Converter addresses latency limitations by enabling the use of smaller models for online tasks while still benefiting from the performance of larger models offline. By promoting the release of converters alongside new embedding models, Embedding-Converter fosters a more dynamic and accessible ecosystem for embedding model development and deployment.

Embedding-Converter: A Unified Framework for Cross-Model Embedding Transformation

Knowledge editing methods like MEMIT are able to make data and compute efficient updates of factual knowledge by using a single sentence to update facts and their consequences. However, what is often overlooked is a ``precomputation step'', which requires a one-time but significant computational cost. The authors of MEMIT \cite{MEMIT} originally precompute approximately 44 million hidden vectors per edited layer, which requires a forward pass over 44 million tokens. For GPT-J (6B), this precomputation step takes 36 hours on a single GPU, while it takes approximately 40 hours for Llama2-7B. Additionally, this precomputation time grows with model size. In this paper, we show that this excessive computational cost is unnecessary. Knowledge editing using MEMIT and related methods, such as ROME and EMMET, can be performed by pre-computing a very small portion of the 44 million hidden vectors. We first present the theoretical minimum number of hidden vector precomputation required for solutions of these editing methods to exist. We then empirically show that knowledge editing using these methods can be done by pre-computing significantly fewer hidden vectors. Specifically, we show that the precomputation step can be done with less than 0.3% of the originally stipulated number of hidden vectors. This saves a significant amount of precomputation time and allows users to begin editing new models within a few minutes.

Efficient Knowledge Editing via Minimal Precomputation

Vision-language Models (VLMs) have emerged as general-purpose tools for addressing a variety of complex computer vision problems. Such models have been shown to be highly capable, but, at the same time, lacking some basic visual understanding skills. In this paper, we set out to understand the limitations of SoTA VLMs on fundamental visual tasks (object classification, spatial understanding, and ability to delineate individual object instances through counting), by constructing a series of tests that probe which components of design, specifically, may be lacking. Importantly, we go significantly beyond the current benchmarks, which simply measure the final performance of VLM response, by also comparing and contrasting it to the performance of probes trained directly on features obtained from the visual encoder, intermediate vision-language projection and LLM-decoder output. In doing so, we uncover shortcomings in VLMs and make a number of important observations about their capabilities, robustness and how they process visual information. We hope our insights will guide progress in further improving VLMs.

Response Wide Shut:Surprising Observations in Basic Vision Language Model Capabilities

Post-training of Large Language Models often involves a pipeline of Supervised Finetuning (SFT) followed by Preference Finetuning (PFT) using methods like Direct Preference Optimization. Both stages require annotated data that are very different in structure and costs. We study how to optimally allocate a fixed training data budget between the two stages, through extensive experiments spanning four diverse tasks, multiple model sizes and various data annotation costs. Our findings reveal that just SFT on the base model dominates performance in low-data regimes ($<1,000$ annotated examples). With larger data-budgets, we observe that a combination of SFT and PFT, often with increasing portions allocated towards preference data yields optimal performance. However, completely eliminating SFT and running PFT directly on the base model yields suboptimal performance, described as the cold start problem on tasks like mathematics. We observe that this is due to the distribution shift arising from using DPO directly on the base model to elicit step-by-step reasoning. This limitation can be effectively addressed by allocating even a small portion ($<10$\%) of the budget to SFT first, resulting in performance improvements of $15-20$\% on analytical benchmarks like GSM8k. These results provide actionable insights for researchers and practitioners optimizing model development under budget constraints, where high-quality data curation often represents a significant portion of the total costs of model development.

Balancing the Budget: Understanding Trade-offs Between Supervised and Preference-Based Finetuning

When completing knowledge-intensive tasks, humans sometimes need an answer and a corresponding reference passage for auxiliary reading. Previous methods required obtaining pre-segmented article chunks through additional retrieval models. This paper explores leveraging the parameterized knowledge stored during the pre-training phase of large language models (LLMs) to recall reference passage from any starting position independently. We propose a two-stage framework that simulates the scenario of humans recalling easily forgotten references. Initially, the LLM is prompted to recall document title identifiers to obtain a coarse-grained document set. Then, based on the acquired coarse-grained document set, it recalls fine-grained passage. In the two-stage recall process, we use constrained decoding to ensure that content outside of the stored documents is not generated. To increase speed, we only recall a short prefix in the second stage, and then locate its position to retrieve a complete passage. Experiments on KILT knowledge-sensitive tasks have verified that LLMs can independently recall reference passage locations in various task forms, and the obtained reference significantly assists downstream tasks.

MindRef: Mimicking Human Memory for Hierarchical Reference Retrieval with Fine-Grained Location Awareness

With the rapid adoption of LLM-based chat-bots, there is a pressing need to evaluate what humans and LLMs can achieve together. However, standard benchmarks, such as MMLU, measure LLM capabilities in isolation (i.e., “AI-alone”). Here, we design and conduct a user study to convert MMLU questions into user-AI conversations, by seeding the user with the question and having them carry out a conversation with the LLM to answer their question. We release ChatBench, a new dataset with AI-alone, user-alone, and user-AI data for 396 questions and two LLMs, including 144K answers and 7,336 user-AI conversations. We find that AI-alone accuracy fails to predict user-AI accuracy, with significant differences across multiple subjects (math, physics, and moral reasoning), and we analyze the user-AI conversations to provide insight into how they diverge from AI-alone benchmarks. Finally, we show that fine-tuning a user simulator on a subset of ChatBench improves its ability to estimate user-AI accuracies, increasing correlation on held-out questions by more than 20 points, creating possibilities for scaling interactive evaluation.

ChatBench: From Static Benchmarks to Human-AI Evaluation

We believe that analyzing attention is crucial for understanding bias in large language models (LLMs); in ambiguous comparative prompting frameworks, it provides insight into how the LLM distributes its focus across different entities, and how this contributes to biased decisions. To this end, we first introduce a metric to quantify the "entity preference'' of an LLM. We then propose $\textbf{ATLAS}$, a technique to localize bias to specific layers of the LLM by analyzing attention scores and then reduce bias by scaling attention in these biased layers. To evaluate our method, we conduct extensive experiments across 3 datasets, 4 models, and 4 baseline approaches. Our experiments demonstrate that bias is concentrated in the later layers, typically around the last third. We also show how $\textbf{ATLAS}$ effectively mitigates bias through targeted interventions without compromising downstream performance and an average increase of only 0.34% in perplexity when the intervention is applied. We see an average improvement of 0.28 points in the bias score across all the datasets.

Attention Speaks Volumes: Localizing and Mitigating Bias in Language Models

The deployment of Large Language Models (LLMs) in recommender systems for Click-Through Rate (CTR) prediction requires a careful balance between computational efficiency and predictive accuracy. This paper introduces OptiRAG-Rec, a comprehensive framework that integrates Retrieval-Augmented Generation (RAG) with a novel multi-head early exit architecture to address both challenges. By leveraging Graph Convolutional Networks (GCNs) as efficient retrieval mechanisms, the framework significantly reduces data retrieval times while maintaining high model performance. Additionally, the multi-head early exit strategy dynamically terminates inference based on real-time predictive confidence assessments, enhancing responsiveness without sacrificing accuracy. Experimental results demonstrate that OptiRAG-Rec reduces computation time while preserving the precision required for reliable recommendations, establishing a new benchmark for efficient and accurate LLM deployment in recommendation.

Downloads

Next from ACL 2025

Follow-up Question Generation For Enhanced Patient-Provider Conversations

Similar lecture

Token Highlighter: Inspecting and Mitigating Jailbreak Prompts for Large Language Models