arXiv subjects

Armen Aghajanyan

Publications and source records attributed to Armen Aghajanyan.

At least 19 recordsLinked to original sources

arXiv2026

Small Molecule Optimization with Large Language Models

Molecular optimization, the process of designing molecules with desirable properties, represents a critical challenge in drug discovery. The recent advancements in large language models (LLMs) have opened new opportunities for their integration with traditional molecular optimization algorithms to improve performance. In this work, we propose Molecular Language Model powered Evolutionary Algorithm (Mol-E), an evolutionary algorithm that relies on the generative capabilities of LLMs trained on molecules and molecular properties. Scientific Contribution. Mol-E obtains the highest aggregate Top-10 AUC among the comparable full-23-task results considered here, scoring 17.500 in the task-agnostic regime, in which the oracle is treated strictly as a black box, and 20.551 in the task-informed regime, in which the optimizer receives a fixed semantic description of the objective. Mol-E also improves over the evaluated baselines on multi-property optimization with docking against DRD2, MK2, and AChE.

cs.LG↗

arXiv2026

SkillRater: Untangling Capabilities in Multimodal Data

Data curation methods typically assign samples a single quality score. We argue this scalar framing is fundamentally limited: when training requires multiple distinct capabilities, a monolithic scorer cannot maximize useful signals for all of them simultaneously. Quality is better understood as multidimensional, with each dimension corresponding to a capability the model must acquire. We introduce SkillRater, a framework that decomposes data filtering into specialized raters - one per capability, each trained via meta-learning on a disjoint validation objective - and composes their scores through a progressive selection rule: at each training stage, a sample is retained if any rater ranks it above a threshold that tightens over time, preserving diversity early while concentrating on high-value samples late. We validate this approach on vision language models, decomposing quality into three capability dimensions: visual understanding, OCR, and STEM reasoning. At 2B parameters, SkillRater improves over unfiltered baselines by 5.63% on visual understanding, 2.00% on OCR, and 3.53% on STEM on held out benchmarks. The learned rater signals are near orthogonal, confirming that the decomposition captures genuinely independent quality dimensions and explaining why it outperforms both unfiltered training and monolithic learned filtering.

cs.LG↗

arXiv2026

Improving MoE Compute Efficiency by Composing Weight and Data Sparsity

Mixture-of-Experts layers achieve compute efficiency through weight sparsity: each token activates only a subset of experts. Data sparsity, where each expert processes only a subset of tokens, offers a complementary axis. Expert-choice routing implements data sparsity directly but violates causality in autoregressive models, creating train-inference mismatch. We recover data sparsity within causal token-choice MoE by leveraging zero-compute (null) experts within the routing pool. When a token routes to null experts, those slots consume no compute. The standard load balancing objective trains the model to uniformly use all experts (real and null) therefore creating data sparsity in expectation without the causality violations. We evaluate on vision-language model training, where data heterogeneity is pronounced: vision encoders produce many low-information tokens while text tokens are denser. At matched expected FLOPs, composing weight and data sparsity yields a more compute-efficient frontier than weight sparsity alone, with gains in training loss and downstream performance. The model learns implicit modality-aware allocation, routing vision tokens to null experts more aggressively than text, without explicit modality routing.

cs.LG↗

arXiv2025

When Worse is Better: Navigating the compression-generation tradeoff in visual tokenization

Current image generation methods are based on a two-stage training approach. In stage 1, an auto-encoder is trained to compress an image into a latent space; in stage 2, a generative model is trained to learn a distribution over that latent space. This reveals a fundamental trade-off, do we compress more aggressively to make the latent distribution easier for the stage 2 model to learn even if it makes reconstruction worse? We study this problem in the context of discrete, auto-regressive image generation. Through the lens of scaling laws, we show that smaller stage 2 models can benefit from more compressed stage 1 latents even if reconstruction performance worsens, demonstrating that generation modeling capacity plays a role in this trade-off. Diving deeper, we rigorously study the connection between compute scaling and the stage 1 rate-distortion trade-off. Next, we introduce Causally Regularized Tokenization (CRT), which uses knowledge of the stage 2 generation modeling procedure to embed useful inductive biases in stage 1 latents. This regularization improves stage 2 generation performance better by making the tokens easier to model without affecting the stage 1 compression rate and marginally affecting distortion: we are able to improve compute efficiency 2-3$\times$ over baseline. Finally, we use CRT with further optimizations to the visual tokenizer setup to result in a generative pipeline that matches LlamaGen-3B generation performance (2.18 FID) with half the tokens per image (256 vs. 576) and a fourth the total model parameters (775M vs. 3.1B) while using the same architecture and inference procedure.

cs.CV↗

arXiv2024

MoMa: Efficient Early-Fusion Pre-training with Mixture of Modality-Aware Experts

We introduce MoMa, a novel modality-aware mixture-of-experts (MoE) architecture designed for pre-training mixed-modal, early-fusion language models. MoMa processes images and text in arbitrary sequences by dividing expert modules into modality-specific groups. These groups exclusively process designated tokens while employing learned routing within each group to maintain semantically informed adaptivity. Our empirical results reveal substantial pre-training efficiency gains through this modality-specific parameter allocation. Under a 1-trillion-token training budget, the MoMa 1.4B model, featuring 4 text experts and 4 image experts, achieves impressive FLOPs savings: 3.7x overall, with 2.6x for text and 5.2x for image processing compared to a compute-equivalent dense baseline, measured by pre-training loss. This outperforms the standard expert-choice MoE with 8 mixed-modal experts, which achieves 3x overall FLOPs savings (3x for text, 2.8x for image). Combining MoMa with mixture-of-depths (MoD) further improves pre-training FLOPs savings to 4.2x overall (text: 3.4x, image: 5.3x), although this combination hurts performance in causal inference due to increased sensitivity to router accuracy. These results demonstrate MoMa's potential to significantly advance the efficiency of mixed-modal, early-fusion language model pre-training, paving the way for more resource-efficient and capable multimodal AI systems.

cs.AI↗

arXiv2024

Text Quality-Based Pruning for Efficient Training of Language Models

In recent times training Language Models (LMs) have relied on computationally heavy training over massive datasets which makes this training process extremely laborious. In this paper we propose a novel method for numerically evaluating text quality in large unlabelled NLP datasets in a model agnostic manner to assign the text instances a "quality score". By proposing the text quality metric, the paper establishes a framework to identify and eliminate low-quality text instances, leading to improved training efficiency for LM models. Experimental results over multiple models and datasets demonstrate the efficacy of this approach, showcasing substantial gains in training effectiveness and highlighting the potential for resource-efficient LM training. For example, we observe an absolute accuracy improvement of 0.9% averaged over 14 downstream evaluation tasks for multiple LM models while using 40% lesser data and training 42% faster when training on the OpenWebText dataset and 0.8% average absolute accuracy improvement while using 20% lesser data and training 21% faster on the Wikipedia dataset.

cs.CL↗

arXiv2023

DOMINO: A Dual-System for Multi-step Visual Language Reasoning

Visual language reasoning requires a system to extract text or numbers from information-dense images like charts or plots and perform logical or arithmetic reasoning to arrive at an answer. To tackle this task, existing work relies on either (1) an end-to-end vision-language model trained on a large amount of data, or (2) a two-stage pipeline where a captioning model converts the image into text that is further read by another large language model to deduce the answer. However, the former approach forces the model to answer a complex question with one single step, and the latter approach is prone to inaccurate or distracting information in the converted text that can confuse the language model. In this work, we propose a dual-system for multi-step multimodal reasoning, which consists of a "System-1" step for visual information extraction and a "System-2" step for deliberate reasoning. Given an input, System-2 breaks down the question into atomic sub-steps, each guiding System-1 to extract the information required for reasoning from the image. Experiments on chart and plot datasets show that our method with a pre-trained System-2 module performs competitively compared to prior work on in- and out-of-distribution data. By fine-tuning the System-2 module (LLaMA-2 70B) on only a small amount of data on multi-step reasoning, the accuracy of our method is further improved and surpasses the best fully-supervised end-to-end approach by 5.7% and a pipeline approach with FlanPaLM (540B) by 7.5% on a challenging dataset with human-authored questions.

cs.CL↗

arXiv2023

Jointly Training Large Autoregressive Multimodal Models

In recent years, advances in the large-scale pretraining of language and text-to-image models have revolutionized the field of machine learning. Yet, integrating these two modalities into a single, robust model capable of generating seamless multimodal outputs remains a significant challenge. To address this gap, we present the Joint Autoregressive Mixture (JAM) framework, a modular approach that systematically fuses existing text and image generation models. We also introduce a specialized, data-efficient instruction-tuning strategy, tailored for mixed-modal generation tasks. Our final instruct-tuned model demonstrates unparalleled performance in generating high-quality multimodal outputs and represents the first model explicitly designed for this purpose.

cs.LG↗

arXiv2023

Scaling Autoregressive Multi-Modal Models: Pretraining and Instruction Tuning

We present CM3Leon (pronounced "Chameleon"), a retrieval-augmented, token-based, decoder-only multi-modal language model capable of generating and infilling both text and images. CM3Leon uses the CM3 multi-modal architecture but additionally shows the extreme benefits of scaling up and tuning on more diverse instruction-style data. It is the first multi-modal model trained with a recipe adapted from text-only language models, including a large-scale retrieval-augmented pre-training stage and a second multi-task supervised fine-tuning (SFT) stage. It is also a general-purpose model that can do both text-to-image and image-to-text generation, allowing us to introduce self-contained contrastive decoding methods that produce high-quality outputs. Extensive experiments demonstrate that this recipe is highly effective for multi-modal models. CM3Leon achieves state-of-the-art performance in text-to-image generation with 5x less training compute than comparable methods (zero-shot MS-COCO FID of 4.88). After SFT, CM3Leon can also demonstrate unprecedented levels of controllability in tasks ranging from language-guided image editing to image-controlled generation and segmentation.

cs.LG↗

arXiv2023

D4: Improving LLM Pretraining via Document De-Duplication and Diversification

Over recent years, an increasing amount of compute and data has been poured into training large language models (LLMs), usually by doing one-pass learning on as many tokens as possible randomly selected from large-scale web corpora. While training on ever-larger portions of the internet leads to consistent performance improvements, the size of these improvements diminishes with scale, and there has been little work exploring the effect of data selection on pre-training and downstream performance beyond simple de-duplication methods such as MinHash. Here, we show that careful data selection (on top of de-duplicated data) via pre-trained model embeddings can speed up training (20% efficiency gains) and improves average downstream accuracy on 16 NLP tasks (up to 2%) at the 6.7B model scale. Furthermore, we show that repeating data intelligently consistently outperforms baseline training (while repeating random data performs worse than baseline training). Our results indicate that clever data selection can significantly improve LLM pre-training, calls into question the common practice of training for a single epoch on as much data as possible, and demonstrates a path to keep improving our models past the limits of randomly sampling web data.

cs.CL↗

arXiv2023

Retrieval-Augmented Multimodal Language Modeling

Recent multimodal models such as DALL-E and CM3 have achieved remarkable progress in text-to-image and image-to-text generation. However, these models store all learned knowledge (e.g., the appearance of the Eiffel Tower) in the model parameters, requiring increasingly larger models and training data to capture more knowledge. To integrate knowledge in a more scalable and modular way, we propose a retrieval-augmented multimodal model, which enables a base multimodal model (generator) to refer to relevant text and images fetched by a retriever from external memory (e.g., documents on the web). Specifically, for the retriever, we use a pretrained CLIP, and for the generator, we train a CM3 Transformer on the LAION dataset. Our resulting model, named Retrieval-Augmented CM3 (RA-CM3), is the first multimodal model that can retrieve and generate both text and images. We show that RA-CM3 significantly outperforms baseline multimodal models such as DALL-E and CM3 on both image and caption generation tasks (12 FID and 17 CIDEr improvements on MS-COCO), while requiring much less compute for training (<30% of DALL-E). Moreover, we show that RA-CM3 exhibits novel capabilities, such as faithful image generation and multimodal in-context learning (e.g., image generation from demonstrations).

cs.CV↗

arXiv2023

MEGABYTE: Predicting Million-byte Sequences with Multiscale Transformers

Autoregressive transformers are spectacular models for short sequences but scale poorly to long sequences such as high-resolution images, podcasts, code, or books. We proposed Megabyte, a multi-scale decoder architecture that enables end-to-end differentiable modeling of sequences of over one million bytes. Megabyte segments sequences into patches and uses a local submodel within patches and a global model between patches. This enables sub-quadratic self-attention, much larger feedforward layers for the same compute, and improved parallelism during decoding -- unlocking better performance at reduced cost for both training and generation. Extensive experiments show that Megabyte allows byte-level models to perform competitively with subword models on long context language modeling, achieve state-of-the-art density estimation on ImageNet, and model audio from raw files. Together, these results establish the viability of tokenization-free autoregressive sequence modeling at scale.

cs.LG↗

arXiv2023

InCoder: A Generative Model for Code Infilling and Synthesis

Code is seldom written in a single left-to-right pass and is instead repeatedly edited and refined. We introduce InCoder, a unified generative model that can perform program synthesis (via left-to-right generation) as well as editing (via infilling). InCoder is trained to generate code files from a large corpus of permissively licensed code, where regions of code have been randomly masked and moved to the end of each file, allowing code infilling with bidirectional context. Our model is the first generative model that is able to directly perform zero-shot code infilling, which we evaluate on challenging tasks such as type inference, comment generation, and variable re-naming. We find that the ability to condition on bidirectional context substantially improves performance on these tasks, while still performing comparably on standard program synthesis benchmarks in comparison to left-to-right only models pretrained at similar scale. The InCoder models and code are publicly released. https://sites.google.com/view/incoder-code-models

cs.SE↗

arXiv2023

Improving Passage Retrieval with Zero-Shot Question Generation

We propose a simple and effective re-ranking method for improving passage retrieval in open question answering. The re-ranker re-scores retrieved passages with a zero-shot question generation model, which uses a pre-trained language model to compute the probability of the input question conditioned on a retrieved passage. This approach can be applied on top of any retrieval method (e.g. neural or keyword-based), does not require any domain- or task-specific training (and therefore is expected to generalize better to data distribution shifts), and provides rich cross-attention between query and passage (i.e. it must explain every token in the question). When evaluated on a number of open-domain retrieval datasets, our re-ranker improves strong unsupervised retrieval models by 6%-18% absolute and strong supervised models by up to 12% in terms of top-20 passage retrieval accuracy. We also obtain new state-of-the-art results on full open-domain question answering by simply adding the new re-ranker to existing models with no further changes.

cs.CL↗

arXiv2023

Scaling Laws for Generative Mixed-Modal Language Models

Generative language models define distributions over sequences of tokens that can represent essentially any combination of data modalities (e.g., any permutation of image tokens from VQ-VAEs, speech tokens from HuBERT, BPE tokens for language or code, and so on). To better understand the scaling properties of such mixed-modal models, we conducted over 250 experiments using seven different modalities and model sizes ranging from 8 million to 30 billion, trained on 5-100 billion tokens. We report new mixed-modal scaling laws that unify the contributions of individual modalities and the interactions between them. Specifically, we explicitly model the optimal synergy and competition due to data and model size as an additive term to previous uni-modal scaling laws. We also find four empirical phenomena observed during the training, such as emergent coordinate-ascent style training that naturally alternates between modalities, guidelines for selecting critical hyper-parameters, and connections between mixed-modal competition and training stability. Finally, we test our scaling law by training a 30B speech-text model, which significantly outperforms the corresponding unimodal models. Overall, our research provides valuable insights into the design and training of mixed-modal generative models, an important new class of unified models that have unique distributional properties.

cs.CL↗

arXiv2022

BARTSmiles: Generative Masked Language Models for Molecular Representations

We discover a robust self-supervised strategy tailored towards molecular representations for generative masked language models through a series of tailored, in-depth ablations. Using this pre-training strategy, we train BARTSmiles, a BART-like model with an order of magnitude more compute than previous self-supervised molecular representations. In-depth evaluations show that BARTSmiles consistently outperforms other self-supervised representations across classification, regression, and generation tasks setting a new state-of-the-art on 11 tasks. We then quantitatively show that when applied to the molecular domain, the BART objective learns representations that implicitly encode our downstream tasks of interest. For example, by selecting seven neurons from a frozen BARTSmiles, we can obtain a model having performance within two percentage points of the full fine-tuned model on task Clintox. Lastly, we show that standard attribution interpretability methods, when applied to BARTSmiles, highlight certain substructures that chemists use to explain specific properties of molecules. The code and the pretrained model are publicly available.

cs.LG↗

arXiv2022

Memorization Without Overfitting: Analyzing the Training Dynamics of Large Language Models

Despite their wide adoption, the underlying training and memorization dynamics of very large language models is not well understood. We empirically study exact memorization in causal and masked language modeling, across model sizes and throughout the training process. We measure the effects of dataset size, learning rate, and model size on memorization, finding that larger language models memorize training data faster across all settings. Surprisingly, we show that larger models can memorize a larger portion of the data before over-fitting and tend to forget less throughout the training process. We also analyze the memorization dynamics of different parts of speech and find that models memorize nouns and numbers first; we hypothesize and provide empirical evidence that nouns and numbers act as a unique identifier for memorizing individual training examples. Together, these findings present another piece of the broader puzzle of trying to understand what actually improves as models get bigger.

cs.CL↗

arXiv2022

CCQA: A New Web-Scale Question Answering Dataset for Model Pre-Training

With the rise of large-scale pre-trained language models, open-domain question-answering (ODQA) has become an important research topic in NLP. Based on the popular pre-training fine-tuning approach, we posit that an additional in-domain pre-training stage using a large-scale, natural, and diverse question-answering (QA) dataset can be beneficial for ODQA. Consequently, we propose a novel QA dataset based on the Common Crawl project in this paper. Using the readily available schema.org annotation, we extract around 130 million multilingual question-answer pairs, including about 60 million English data-points. With this previously unseen number of natural QA pairs, we pre-train popular language models to show the potential of large-scale in-domain pre-training for the task of question-answering. In our experiments, we find that pre-training question-answering models on our Common Crawl Question Answering dataset (CCQA) achieves promising results in zero-shot, low resource and fine-tuned settings across multiple tasks, models and benchmarks.

cs.CL↗