Autoregressive Transformer

Autoregressive language models trained with next-token prediction generate text by sampling one discrete token at a time. Although very scalable, this objective forces the model to commit at every step, preventing it from exploring or reflecting upon multiple plausible continuations. Furthermore, the compute allocation across tokens is uniform; every token is formed based on a single forward-pass, potentially limiting the model's expressiveness in cases where difficult tokens require inherently more compute. Towards addressing these limitations, we introduce latent lookahead, a training strategy that enables models to "think" before generating: at selected positions in the sequence, before committing to the next token, the model performs a multi-step lookahead in latent space. More precisely, instead of sampling future tokens, we leverage the network's latent space by recursively feeding its hidden states back into the context for $τ$ steps, investing more compute on predicting that token. This produces $τ$ latent predictions that are supervised against the next $τ$ ground-truth tokens, encouraging the model to "lookahead" and refine its prediction. We show that latent lookahead substantially outperforms both autoregressive and non-autoregressive baselines on planning tasks such as maze solving, Sudoku, and ProsQA, where foresight is essential.

Many molecular Transformers lack probabilistic latent variables for posterior inference and latent interpolation. We introduce STAR-VAE, a SELFIES-encoded, Transformer-based, AutoRegressive Variational AutoEncoder combining a bidirectional encoder with an autoregressive decoder pretrained on 79 million PubChem molecules. A property signal jointly conditions the prior, posterior, and decoder, while LoRA adapters support fine-tuning on small datasets without modifying the backbone. STAR-VAE achieves 100% validity and near-perfect novelty under unconditional MOSES sampling, the lowest KL divergence on five of ten GuacaMol descriptors, Spearman \r{ho} = 0.62 at 98% validity for synthetic-accessibility conditioning, and directional docking-score control for three Tartarus protein targets. Across four ChEMBL targets, seed-based posterior sampling recovers target-associated held-out scaffolds while label-conditioned sampling produces structurally diverse outputs. Code is available at https://github.com/BiomedSciAI/STAR-VAE.

Autoregressive language models are usually trained with next-token prediction under a fixed left-to-right target order. This paper studies target-token organization as a training-time design choice across arithmetic reasoning, multi-label text classification, and text generation. Controlled order studies show that the default NTP order can be far from the best-performing tested organization, while fixed hand-crafted orders such as reverse order do not generalize across tasks. To address this, Max(MI(S;t)) is introduced as a deterministic mutual-information-based heuristic that prioritizes information-rich target tokens. For fixed-length outputs, it constructs task-specific prediction orders; for open-vocabulary text generation, the same principle is applied through lightweight prefix augmentation. Experiments with GPT-style models and pretrained Llama/Qwen variants show that Max(MI(S;t)) often improves over standard NTP and simple baselines such as reverse order, TF-IDF, and conditional-probability selection, without changing model architecture or autoregressive decoding.