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Collaborating Authors

 Manica, Matteo


Multiscale Byte Language Models -- A Hierarchical Architecture for Causal Million-Length Sequence Modeling

arXiv.org Artificial Intelligence

Bytes form the basis of the digital world and thus are a promising building block for multimodal foundation models. Recently, Byte Language Models (BLMs) have emerged to overcome tokenization, yet the excessive length of bytestreams requires new architectural paradigms. Therefore, we present the Multiscale Byte Language Model (MBLM), a model-agnostic hierarchical decoder stack that allows training with context windows of $5$M bytes on single GPU in full model precision. We thoroughly examine MBLM's performance with Transformer and Mamba blocks on both unimodal and multimodal tasks. Our experiments demonstrate that hybrid architectures are efficient in handling extremely long byte sequences during training while achieving near-linear generational efficiency. To the best of our knowledge, we present the first evaluation of BLMs on visual Q\&A tasks and find that, despite serializing images and the absence of an encoder, a MBLM with pure next token prediction can match custom CNN-LSTM architectures with designated classification heads. We show that MBLMs exhibit strong adaptability in integrating diverse data representations, including pixel and image filestream bytes, underlining their potential toward omnimodal foundation models. Source code is publicly available at: https://github.com/ai4sd/multiscale-byte-lm


Transforming the Hybrid Cloud for Emerging AI Workloads

arXiv.org Artificial Intelligence

This white paper, developed through close collaboration between IBM Research and UIUC researchers within the IIDAI Institute, envisions transforming hybrid cloud systems to meet the growing complexity of AI workloads through innovative, full-stack co-design approaches, emphasizing usability, manageability, affordability, adaptability, efficiency, and scalability. By integrating cutting-edge technologies such as generative and agentic AI, cross-layer automation and optimization, unified control plane, and composable and adaptive system architecture, the proposed framework addresses critical challenges in energy efficiency, performance, and cost-effectiveness. Incorporating quantum computing as it matures will enable quantum-accelerated simulations for materials science, climate modeling, and other high-impact domains. Collaborative efforts between academia and industry are central to this vision, driving advancements in foundation models for material design and climate solutions, scalable multimodal data processing, and enhanced physics-based AI emulators for applications like weather forecasting and carbon sequestration. Research priorities include advancing AI agentic systems, LLM as an Abstraction (LLMaaA), AI model optimization and unified abstractions across heterogeneous infrastructure, end-to-end edge-cloud transformation, efficient programming model, middleware and platform, secure infrastructure, application-adaptive cloud systems, and new quantum-classical collaborative workflows. These ideas and solutions encompass both theoretical and practical research questions, requiring coordinated input and support from the research community. This joint initiative aims to establish hybrid clouds as secure, efficient, and sustainable platforms, fostering breakthroughs in AI-driven applications and scientific discovery across academia, industry, and society.


Z-BERT-A: a zero-shot Pipeline for Unknown Intent detection

arXiv.org Artificial Intelligence

Intent discovery is a crucial task in natural language processing, and it is increasingly relevant for various of industrial applications. Identifying novel, unseen intents from user inputs remains one of the biggest challenges in this field. Herein, we propose Zero-Shot-BERT-Adapters, a two-stage method for multilingual intent discovery relying on a Transformer architecture, fine-tuned with Adapters. We train the model for Natural Language Inference (NLI) and later perform unknown intent classification in a zero-shot setting for multiple languages. In our evaluation, we first analyze the quality of the model after adaptive fine-tuning on known classes. Secondly, we evaluate its performance in casting intent classification as an NLI task. Lastly, we test the zero-shot performance of the model on unseen classes, showing how Zero-Shot-BERT-Adapters can effectively perform intent discovery by generating semantically similar intents, if not equal, to the ground-truth ones. Our experiments show how Zero-Shot-BERT-Adapters outperforms various baselines in two zero-shot settings: known intent classification and unseen intent discovery. The proposed pipeline holds the potential for broad application in customer care. It enables automated dynamic triage using a lightweight model that can be easily deployed and scaled in various business scenarios, unlike large language models. Zero-Shot-BERT-Adapters represents an innovative multi-language approach for intent discovery, enabling the online generation of novel intents. A Python package implementing the pipeline and the new datasets we compiled are available at the following link: https://github.com/GT4SD/zero-shot-bert-adapters.


BLOOM: A 176B-Parameter Open-Access Multilingual Language Model

arXiv.org Artificial Intelligence

Large language models (LLMs) have been shown to be able to perform new tasks based on a few demonstrations or natural language instructions. While these capabilities have led to widespread adoption, most LLMs are developed by resource-rich organizations and are frequently kept from the public. As a step towards democratizing this powerful technology, we present BLOOM, a 176B-parameter open-access language model designed and built thanks to a collaboration of hundreds of researchers. BLOOM is a decoder-only Transformer language model that was trained on the ROOTS corpus, a dataset comprising hundreds of sources in 46 natural and 13 programming languages (59 in total). We find that BLOOM achieves competitive performance on a wide variety of benchmarks, with stronger results after undergoing multitask prompted finetuning. To facilitate future research and applications using LLMs, we publicly release our models and code under the Responsible AI License.


Unifying Molecular and Textual Representations via Multi-task Language Modelling

arXiv.org Artificial Intelligence

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to fuel a new era of data-driven automation in scientific discovery. However, specialized models are still typically required for each task, leading to the need for problem-specific fine-tuning and neglecting task interrelations. The main obstacle in this field is the lack of a unified representation between natural language and chemical representations, complicating and limiting human-machine interaction. Here, we propose the first multi-domain, multi-task language model that can solve a wide range of tasks in both the chemical and natural language domains. Our model can handle chemical and natural language concurrently, without requiring expensive pre-training on single domains or task-specific models. Interestingly, sharing weights across domains remarkably improves our model when benchmarked against state-of-the-art baselines on single-domain and cross-domain tasks. In particular, sharing information across domains and tasks gives rise to large improvements in cross-domain tasks, the magnitude of which increase with scale, as measured by more than a dozen of relevant metrics. Our work suggests that such models can robustly and efficiently accelerate discovery in physical sciences by superseding problem-specific fine-tuning and enhancing human-model interactions.


Accelerating Material Design with the Generative Toolkit for Scientific Discovery

arXiv.org Artificial Intelligence

The rapid technological progress in the last centuries has been largely fueled by the success of the scientific method. However, in some of the most important fields, such as material or drug discovery, the productivity has been decreasing dramatically (Smietana et al., 2016) and by today it can take almost a decade to discover a new material and cost upwards of $10-$100 million. One of the most daunting challenges in materials discovery is hypothesis generation. The reservoir of natural products and their derivatives has been largely emptied (Atanasov et al., 2021) and bottom-up human-driven hypotheses have shown that it is extremely challenging to identify and select novel and useful candidates in search spaces that are overwhelming in size, e.g., the chemical space for drug-like molecules is estimated to contain > 10


Domain-agnostic and Multi-level Evaluation of Generative Models

arXiv.org Artificial Intelligence

Machine Learning (ML) methods, particularly generative models, are effective in addressing critical problems across different domains, which includes material sciences. Examples include the design of novel molecules by combining data-driven techniques and domain knowledge to efficiently search the space of all plausible molecules and generate new and valid ones [1, 2, 3, 4]. Traditional high-throughput wet-lab experiments, physics-based simulations, and bioinformatics tools for the molecular design process heavily depend on human expertise. These processes require significant resource expenditure to propose, synthesize and test new molecules, thereby limiting the exploration space [5, 6, 7]. For example, generative models have been applied to facilitate the material discovery process by employing inverse molecular design problem. This approach transforms the conventional and slow discovery process by mapping the desired set of properties to a set of structures. The generative process is then optimized to encourage the generation of molecules with those selected properties. Countless approaches have been suggested for such tasks, most prominently VAEs with different sampling techniques [8, 9, 10]), GANs [11, 12], diffusion models [13], flow networks [14] and Transformers [15].


Hierarchical Pre-training for Sequence Labelling in Spoken Dialog

arXiv.org Artificial Intelligence

Sequence labelling tasks like Dialog Act and Emotion/Sentiment identification are a key component of spoken dialog systems. In this work, we propose a new approach to learn generic representations adapted to spoken dialog, which we evaluate on a new benchmark we call Sequence labellIng evaLuatIon benChmark fOr spoken laNguagE benchmark (\texttt{SILICONE}). \texttt{SILICONE} is model-agnostic and contains 10 different datasets of various sizes. We obtain our representations with a hierarchical encoder based on transformer architectures, for which we extend two well-known pre-training objectives. Pre-training is performed on OpenSubtitles: a large corpus of spoken dialog containing over $2.3$ billion of tokens. We demonstrate how hierarchical encoders achieve competitive results with consistently fewer parameters compared to state-of-the-art models and we show their importance for both pre-training and fine-tuning.


PaccMann$^{RL}$ on SARS-CoV-2: Designing antiviral candidates with conditional generative models

arXiv.org Machine Learning

With the fast development of COVID-19 into a global pandemic, scientists around the globe are desperately searching for effective antiviral therapeutic agents. Bridging systems biology and drug discovery, we propose a deep learning framework for conditional de novo design of antiviral candidate drugs tailored against given protein targets. First, we train a multimodal ligand--protein binding affinity model on predicting affinities of antiviral compounds to target proteins and couple this model with pharmacological toxicity predictors. Exploiting this multi-objective as a reward function of a conditional molecular generator (consisting of two VAEs), we showcase a framework that navigates the chemical space toward regions with more antiviral molecules. Specifically, we explore a challenging setting of generating ligands against unseen protein targets by performing a leave-one-out-cross-validation on 41 SARS-CoV-2-related target proteins. Using deep RL, it is demonstrated that in 35 out of 41 cases, the generation is biased towards sampling more binding ligands, with an average increase of 83% comparing to an unbiased VAE. We present a case-study on a potential Envelope-protein inhibitor and perform a synthetic accessibility assessment of the best generated molecules is performed that resembles a viable roadmap towards a rapid in-vitro evaluation of potential SARS-CoV-2 inhibitors.


Reinforcement learning-driven de-novo design of anticancer compounds conditioned on biomolecular profiles

arXiv.org Machine Learning

With the advent of deep generative models in computational chemistry, in silico anticancer drug design has undergone an unprecedented transformation. While state-of-the-art deep learning approaches have shown potential in generating compounds with desired chemical properties, they entirely overlook the genetic profile and properties of the target disease. In the case of cancer, this is problematic since it is a highly genetic disease in which the biomolecular profile of target cells determines the response to therapy. Here, we introduce the first deep generative model capable of generating anticancer compounds given a target biomolecular profile. Using a reinforcement learning framework, the transcriptomic profile of cancer cells is used as a context in which anticancer molecules are generated and optimized to obtain effective compounds for the given profile. Our molecule generator combines two pretrained variational autoencoders (VAEs) and a multimodal efficacy predictor - the first VAE generates transcriptomic profiles while the second conditional VAE generates novel molecular structures conditioned on the given transcriptomic profile. The efficacy predictor is used to optimize the generated molecules through a reward determined by the predicted IC50 drug sensitivity for the generated molecule and the target profile. We demonstrate how the molecule generation can be biased towards compounds with high inhibitory effect against individual cell lines or specific cancer sites. We verify our approach by investigating candidate drugs generated against specific cancer types and investigate their structural similarity to existing compounds with known efficacy against these cancer types. We envision our approach to transform in silico anticancer drug design by increasing success rates in lead compound discovery via leveraging the biomolecular characteristics of the disease.