Peu importe la taille : démocratiser la découverte de protéines avec l'IA
Des chercheurs de Mila ont créé un puissant modèle de langage protéique à source ouverte plus compact et efficace afin de démocratiser la découverte de protéines.
La prochaine cohorte de notre programme, conçu pour fournir aux participant·e·s une compréhension fondamentale des technologies de l'IA, se déroulera à Ottawa les 28 et 29 novembre.
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Publications
NNetscape Navigator: Complex Demonstrations for Web Agents Without a Demonstrator
We introduce NNetscape Navigator (NNetnav), a method for training web agents entirely through synthetic demonstrations. These demonstrations… (voir plus) are collected by first interacting with a browser to generate trajectory rollouts, which are then retroactively labeled into instructions using a language model. Most work on training browser agents has relied on expensive human supervision, and the limited previous work on such interaction-first synthetic data techniques has failed to provide effective search through the exponential space of exploration. In contrast, NNetnav exploits the hierarchical structure of language instructions to make this search more tractable: complex instructions are typically decomposable into simpler subtasks, allowing NNetnav to automatically prune interaction episodes when an intermediate trajectory cannot be annotated with a meaningful sub-task. We use NNetnav demonstrations from a language model for supervised fine-tuning of a smaller language model policy, and find improvements of 6 points on WebArena and over 20 points on MiniWoB++, two popular environments for web-agents. Notably, on WebArena, we observe that language model policies can be further enhanced when fine-tuned with NNetnav demonstrations derived from the same language model. Finally, we collect and release a dataset of over 6k NNetnav demonstrations on WebArena, spanning a diverse and complex set of instructions.
Personalized medicine based on medical images, including predicting future individualized clinical disease progression and treatment respons… (voir plus)e, would have an enormous impact on healthcare and drug development, particularly for diseases (e.g. multiple sclerosis (MS)) with long term, complex, heterogeneous evolutions and no cure. In this work, we present the first stochastic causal temporal framework to model the continuous temporal evolution of disease progression via Neural Stochastic Differential Equations (NSDE). The proposed causal inference model takes as input the patient's high dimensional images (MRI) and tabular data, and predicts both factual and counterfactual progression trajectories on different treatments in latent space. The NSDE permits the estimation of high-confidence personalized trajectories and treatment effects. Extensive experiments were performed on a large, multi-centre, proprietary dataset of patient 3D MRI and clinical data acquired during several randomized clinical trials for MS treatments. Our results present the first successful uncertainty-based causal Deep Learning (DL) model to: (a) accurately predict future patient MS disability evolution (e.g. EDSS) and treatment effects leveraging baseline MRI, and (b) permit the discovery of subgroups of patients for which the model has high confidence in their response to treatment even in clinical trials which did not reach their clinical endpoints.
Efficiently quantifying predictive uncertainty in medical images remains a challenge. While Bayesian neural networks (BNN) offer predictive … (voir plus)uncertainty, they require substantial computational resources to train. Although Bayesian approximations such as ensembles have shown promise, they still suffer from high training and inference costs. Existing approaches mainly address the costs of BNN inference post-training, with little focus on improving training efficiency and reducing parameter complexity. This study introduces a training procedure for a sparse (partial) Bayesian network. Our method selectively assigns a subset of parameters as Bayesian by assessing their deterministic saliency through gradient sensitivity analysis. The resulting network combines deterministic and Bayesian parameters, exploiting the advantages of both representations to achieve high task-specific performance and minimize predictive uncertainty. Demonstrated on multi-label ChestMNIST for classification and ISIC, LIDC-IDRI for segmentation, our approach achieves competitive performance and predictive uncertainty estimation by reducing Bayesian parameters by over 95\%, significantly reducing computational expenses compared to fully Bayesian and ensemble methods.
Amortized inference is the task of training a parametric model, such as a neural network, to approximate a distribution with a given unnorma… (voir plus)lized density where exact sampling is intractable. When sampling is implemented as a sequential decision-making process, reinforcement learning (RL) methods, such as generative flow networks, can be used to train the sampling policy. Off-policy RL training facilitates the discovery of diverse, high-reward candidates, but existing methods still face challenges in efficient exploration. We propose to use an adaptive training distribution (the Teacher) to guide the training of the primary amortized sampler (the Student) by prioritizing high-loss regions. The Teacher, an auxiliary behavior model, is trained to sample high-error regions of the Student and can generalize across unexplored modes, thereby enhancing mode coverage by providing an efficient training curriculum. We validate the effectiveness of this approach in a synthetic environment designed to present an exploration challenge, two diffusion-based sampling tasks, and four biochemical discovery tasks demonstrating its ability to improve sample efficiency and mode coverage.
The use of deep neural networks in reinforcement learning (RL) often suffers from performance degradation as model size increases. While sof… (voir plus)t mixtures of experts (SoftMoEs) have recently shown promise in mitigating this issue for online RL, the reasons behind their effectiveness remain largely unknown. In this work we provide an in-depth analysis identifying the key factors driving this performance gain. We discover the surprising result that tokenizing the encoder output, rather than the use of multiple experts, is what is behind the efficacy of SoftMoEs. Indeed, we demonstrate that even with an appropriately scaled single expert, we are able to maintain the performance gains, largely thanks to tokenization.
Compositionality, the notion that the meaning of an expression is constructed from the meaning of its parts and syntactic rules, permits the… (voir plus) infinite productivity of human language. For the first time, artificial language models (LMs) are able to match human performance in a number of compositional generalization tasks. However, much remains to be understood about the representational mechanisms underlying these abilities. We take a high-level geometric approach to this problem by relating the degree of compositionality in a dataset to the intrinsic dimensionality of its representations under an LM, a measure of feature complexity. We find not only that the degree of dataset compositionality is reflected in representations' intrinsic dimensionality, but that the relationship between compositionality and geometric complexity arises due to learned linguistic features over training. Finally, our analyses reveal a striking contrast between linear and nonlinear dimensionality, showing that they respectively encode formal and semantic aspects of linguistic composition.
Safety guard models that detect malicious queries aimed at large language models (LLMs) are essential for ensuring the secure and responsibl… (voir plus)e deployment of LLMs in real-world applications. However, deploying existing safety guard models with billions of parameters alongside LLMs on mobile devices is impractical due to substantial memory requirements and latency. To reduce this cost, we distill a large teacher safety guard model into a smaller one using a labeled dataset of instruction-response pairs with binary harmfulness labels. Due to the limited diversity of harmful instructions in the existing labeled dataset, naively distilled models tend to underperform compared to larger models. To bridge the gap between small and large models, we propose HarmAug, a simple yet effective data augmentation method that involves jailbreaking an LLM and prompting it to generate harmful instructions. Given a prompt such as,"Make a single harmful instruction prompt that would elicit offensive content", we add an affirmative prefix (e.g.,"I have an idea for a prompt:") to the LLM's response. This encourages the LLM to continue generating the rest of the response, leading to sampling harmful instructions. Another LLM generates a response to the harmful instruction, and the teacher model labels the instruction-response pair. We empirically show that our HarmAug outperforms other relevant baselines. Moreover, a 435-million-parameter safety guard model trained with HarmAug achieves an F1 score comparable to larger models with over 7 billion parameters, and even outperforms them in AUPRC, while operating at less than 25% of their computational cost.
Autonomous robots navigating in off-road terrain like forests open new opportunities for automation. While off-road navigation has been stud… (voir plus)ied, existing work often relies on clearly delineated pathways. We present a method allowing for long-range planning, exploration and low-level control in unknown off-trail forest terrain, using vision and GPS only. We represent outdoor terrain with a topological map, which is a set of panoramic snapshots connected with edges containing traversability information. A novel traversability analysis method is demonstrated, predicting the existence of a safe path towards a target in an image. Navigating between nodes is done using goal-conditioned behavior cloning, leveraging the power of a pretrained vision transformer. An exploration planner is presented, efficiently covering an unknown off-road area with unknown traversability using a frontiers-based approach. The approach is successfully deployed to autonomously explore two 400 meters squared forest sites unseen during training, in difficult conditions for navigation.