Quentin Fournier

Kamran Chitsaz, Quentin Fournier, Gonçalo Mordido et al.

The increasing scale of Transformer models has led to an increase in their pre-training computational requirements. While quantization has proven to be effective after pre-training and during fine-tuning, applying quantization in Transformers during pre-training has remained largely unexplored at scale for language modeling. This study aims to explore the impact of quantization for efficient pre-training of Transformers, with a focus on linear layer components. By systematically applying straightforward linear quantization to weights, activations, gradients, and optimizer states, we assess its effects on model efficiency, stability, and performance during training. By offering a comprehensive recipe of effective quantization strategies to be applied during the pre-training of Transformers, we promote high training efficiency from scratch while retaining language modeling ability. Code is available at https://github.com/chandar-lab/EfficientLLMs.

Istabrak Abbes, Gabriele Prato, Quentin Fournier et al.

Augmenting large language models (LLMs) with external context significantly improves their performance in natural language processing (NLP) tasks. However, LLMs struggle to answer queries reliably when the provided context lacks information, often resorting to ungrounded speculation or internal knowledge. Groundedness - generating responses strictly supported by the context - is essential for ensuring factual consistency and trustworthiness. This study focuses on detecting whether a given query is grounded in a document provided in context before the costly answer generation by LLMs. Such a detection mechanism can significantly reduce both inference time and resource consumption. We show that lightweight, task specific encoder models such as RoBERTa and NomicBERT, fine-tuned on curated datasets, can achieve accuracy comparable to state-of-the-art LLMs, such as Llama3 8B and GPT4o, in groundedness detection while reducing inference latency by orders of magnitude. The code is available at : https://github.com/chandarlab/Hallucinate-less

Megh Thakkar, Quentin Fournier, Matthew Riemer et al. · ibm-research

There is a growing interest in training domain-expert LLMs that excel in specific technical fields compared to their general-purpose instruction-tuned counterparts. However, these expert models often experience a loss in their safety abilities in the process, making them capable of generating harmful content. As a solution, we introduce an efficient and effective merging-based alignment method called \textsc{MergeAlign} that interpolates the domain and alignment vectors, creating safer domain-specific models while preserving their utility. We apply \textsc{MergeAlign} on Llama3 variants that are experts in medicine and finance, obtaining substantial alignment improvements with minimal to no degradation on domain-specific benchmarks. We study the impact of model merging through model similarity metrics and contributions of individual models being merged. We hope our findings open new research avenues and inspire more efficient development of safe expert LLMs.

Prashant Govindarajan, Davide Baldelli, Jay Pathak et al.

Computer-aided design (CAD) is the digital construction of 2D and 3D objects, and is central to a wide range of engineering and manufacturing applications like automobile and aviation. Despite its importance, CAD modeling remains largely a time-intensive, manual task. Recent works have attempted to automate this process with small transformer-based models and handcrafted CAD sequence representations. However, there has been little effort to leverage the potential of large language models (LLMs) for sequential CAD design. In this work, we introduce a new large-scale dataset of more than 170k CAD models annotated with high-quality, human-like descriptions generated with our pipeline based on GPT-4.1. Using this dataset, we fine-tune powerful code-LLMs to generate CAD sequences represented in a JSON-based format from natural language descriptions, demonstrating the viability and effectiveness of this approach for text-conditioned CAD generation. Because simple metrics often fail to reflect the quality of generated objects, we introduce geometric and topological metrics based on sphericity, mean curvature, and Euler characteristic to provide richer structural insights. Our experiments and ablation studies on both synthetic and human-annotated data demonstrate that CADmium is able to automate CAD design, drastically speeding up the design of new objects. The dataset, code, and fine-tuned models are available online.

Kamran Chitsaz, Roshan Balaji, Quentin Fournier et al.

Designing de-novo molecules with desired property profiles requires efficient exploration of the vast chemical space ranging from $10^{23}$ to $10^{60}$ possible synthesizable candidates. While various deep generative models have been developed to design small molecules using diverse input representations, Molecular Large Language Models (Mol-LLMs) based on string representations have emerged as a scalable approach capable of exploring billions of molecules. However, there remains limited understanding regarding how standard language modeling practices such as textual representations, tokenization strategies, model size, and dataset scale impact molecular generation performance. In this work, we systematically investigate these critical aspects by introducing NovoMolGen, a family of transformer-based foundation models pretrained on 1.5 billion molecules for de-novo molecule generation. Through extensive empirical analyses, we identify a weak correlation between performance metrics measured during pretraining and actual downstream performance, revealing important distinctions between molecular and general NLP training dynamics. NovoMolGen establishes new state-of-the-art results, substantially outperforming prior Mol-LLMs and specialized generative models in both unconstrained and goal-directed molecular generation tasks, thus providing a robust foundation for advancing efficient and effective molecular modeling strategies.

Can Chen, David Heurtel-Depeiges, Robert M. Vernon et al.

Protein language models (pLMs) pre-trained on vast protein sequence databases excel at various downstream tasks but lack the structural knowledge essential for many biological applications. To address this, we integrate structural insights from pre-trained protein graph neural networks (pGNNs) into pLMs through a latent-level contrastive learning task. This task aligns residue representations from pLMs with those from pGNNs across multiple proteins, enriching pLMs with inter-protein structural knowledge. Additionally, we incorporate a physical-level task that infuses intra-protein structural knowledge by optimizing pLMs to predict structural tokens. The proposed dual-task framework effectively incorporates both inter-protein and intra-protein structural knowledge into pLMs. Given the variability in the quality of protein structures in PDB, we further introduce a residue loss selection module, which uses a small model trained on high-quality structures to select reliable yet challenging residue losses for the pLM to learn. Applying our structure alignment method to the state-of-the-art ESM2 and AMPLIFY results in notable performance gains across a wide range of tasks, including a 12.7% increase in ESM2 contact prediction. The data, code, and resulting SaESM2 and SaAMPLIFY models will be released on Hugging Face.

Pranshu Malviya, Jerry Huang, Aristide Baratin et al.

Determining the optimal model for a given task often requires training multiple models from scratch, which becomes impractical as dataset and model sizes grow. A more efficient alternative is to expand smaller pre-trained models, but this approach is underutilized due to a limited understanding of its impact on the training dynamics. Existing methods for quantifying this impact have notable limitations, including computation cost. To address this, we introduce a new perspective based on the loss landscape, which has been shown to contain a manifold of linearly connected minima. Specifically, we propose a metric that estimates the size of this manifold to study the impact of model expansion. Our experiments reveal a strong correlation between performance gains and our manifold metric, enabling more informed model comparison and offering a first step toward a geometry-driven approach for reliable model expansion. Notably, our metric outperforms other baselines, even when different types of expansion with equivalent number of parameters are applied to a model.

Megh Thakkar, Quentin Fournier, Matthew D Riemer et al.

Large language models are first pre-trained on trillions of tokens and then instruction-tuned or aligned to specific preferences. While pre-training remains out of reach for most researchers due to the compute required, fine-tuning has become affordable thanks to parameter-efficient methods such as LoRA and QLoRA. Alignment is known to be sensitive to the many factors involved, including the quantity and quality of data, the alignment method, and the adapter rank. However, there has not yet been an extensive study of their effect on downstream performance. To address this gap, we conduct an in-depth investigation of the impact of popular choices for three crucial axes: (i) the alignment dataset (HH-RLHF and BeaverTails), (ii) the alignment technique (SFT and DPO), and (iii) the model (LLaMA-1, Vicuna-v1.3, Mistral-7b, and Mistral-7b-Instruct). Our extensive setup spanning over 300 experiments reveals consistent trends and unexpected findings. We observe how more informative data helps with preference alignment, cases where supervised fine-tuning outperforms preference optimization, and how aligning to a distinct preference boosts performance on downstream tasks. Through our in-depth analyses, we put forward key guidelines to help researchers perform more effective parameter-efficient LLM alignment.