arXiv subjects

Lluís Pastor-Pérez

Publications and source records attributed to Lluís Pastor-Pérez.

5 recordsLinked to original sources

arXiv2026

Characterizing and Mitigating Distributional Bias in Physics-Informed Generative Models

Physics-informed generative models augment a data-fitting objective with residual penalties that encourage physical constraints to hold in generated samples. However, improving constraint satisfaction need not improve fidelity to the data distribution. We study this conflict in residual-regularized diffusion models and identify two possible consequences. First, the same prediction error can incur different residual costs near different feasible states, preferring states with lower residual sensitivity (avoidance). Second, this preference can extend to feasible states outside the data support, where the residual also vanishes (leakage). Motivated by this analysis, we propose a data-anchored penalty that weights prediction errors by the residual Jacobian at the clean training sample and normalizes the resulting magnitude. This removes the incentive to relocate to less sensitive states without changing the model architecture or sampling procedure. Experiments on a controlled synthetic system, three PDE systems, and molecular transition-state generation with flow matching demonstrate the benefits of anchoring. Code is available at https://github.com/TanjaBien/anchored_diffusion.

cs.LG↗

arXiv2026

SymDrift: One-Shot Generative Modeling under Symmetries

Generative modeling of physical systems, such as molecules, requires learning distributions that are invariant under global symmetries, such as rotations in three-dimensional space. Equivariant diffusion and flow matching models can incorporate such invariances effectively, even when trained on a non-invariant empirical distribution, but they typically rely on costly multi-step sampling. Recently, drifting models have emerged as an efficient alternative, enabling single-step generation and achieving state-of-the-art performance in generative modeling tasks. However, we show that drifting models face a symmetry-specific challenge, since an equivariant generator does not generally produce the same drifting field as the one obtained from the symmetrized target distribution. Addressing this issue would require expensive symmetrization of the empirical distribution. To avoid this cost, we propose SymDrift, a framework that makes the drifting field itself symmetry-aware. We introduce two complementary strategies: (i) a symmetrized drift in coordinate space based on optimal alignment, and (ii) a $G$-invariant embedding that removes symmetry ambiguity by construction. Empirically, SymDrift outperforms existing one-shot methods on standard benchmarks for conformer and transition state generation, while remaining competitive with significantly more expensive multi-step approaches. By enabling one-shot inference, SymDrift reduces computational overhead by up to 40$\times$ compared to existing baselines, making it promising for high-throughput applications such as virtual drug screening and large-scale reaction network exploration.

cs.LG↗

arXiv2026

Fine-Tuning Diffusion Language Models with Context Selection and Target Weighting

Supervised fine-tuning of discrete diffusion language models masks some response tokens and trains the model to recover their original values from the visible context. The masking pattern therefore determines both the context available to the model and the tokens it learns to predict. Uniform random masking does not explicitly account for the interaction between these choices. We introduce GoldiMask, which selects tokens to reveal as context by approximately maximizing a submodular objective. This objective uses model signals to balance the benefit of revealing tokens against their value as prediction targets. GoldiMask then weights the remaining targets according to how they benefit from the selected context and their remaining learning potential. Across three backbones and three training datasets, GoldiMask achieves the highest average accuracy in most evaluated settings, demonstrating gains on both reasoning and code generation. Component ablations show that both context selection and target weighting contribute to the gains. GoldiMask also reduces decoding iterations on GSM8K and MATH-500 under confidence-threshold parallel decoding, while maintaining comparable accuracy at higher confidence thresholds.

cs.AI↗

arXiv2026

Supportive Token Revealing for Fast Diffusion Language Model Decoding

Discrete diffusion language models can generate text efficiently by updating multiple masked positions in parallel, but this parallelism introduces a quality-latency trade-off. Aggressive decoding may commit mutually dependent tokens too early, while conservative decoding requires many denoising steps. Existing methods address this tension by deciding which tokens are safe to reveal using confidence or dependency criteria. However, avoiding unsafe commits does not necessarily make the remaining masked sequence easy to decode, since uncertain tokens may depend on masked tokens, creating a bottleneck for denoising steps. We propose AXON, a training-free module that can be added on top of existing parallel decoding strategies for diffusion language models. Rather than replacing the base decoder, AXON monitors the remaining uncertain masked tokens and intervenes only when their current state suggests that additional context is needed. It then shifts the criterion from which tokens are safest to reveal to which confident reveals would best support later denoising. AXON selects anchors, confident masked tokens that uncertain positions attend to, using attention, uncertainty, and confidence signals. Experiments on reasoning and code-generation benchmarks across multiple diffusion language models show that AXON improves the quality-latency trade-off of existing parallel decoders, often reducing the number of function evaluations while maintaining or improving accuracy.

cs.CL↗

arXiv2025

Global-Order GFlowNets

Order-Preserving (OP) GFlowNets have demonstrated remarkable success in tackling complex multi-objective (MOO) black-box optimization problems using stochastic optimization techniques. Specifically, they can be trained online to efficiently sample diverse candidates near the Pareto front. A key advantage of OP GFlowNets is their ability to impose a local order on training samples based on Pareto dominance, eliminating the need for scalarization - a common requirement in other approaches like Preference-Conditional GFlowNets. However, we identify an important limitation of OP GFlowNets: imposing a local order on training samples can lead to conflicting optimization objectives. To address this issue, we introduce Global-Order GFlowNets, which transform the local order into a global one, thereby resolving these conflicts. Our experimental evaluations on various benchmarks demonstrate the efficacy and promise of our proposed method.

cs.LG↗