相关论文: Property-Guided Molecular Generation and Optimizat…

Token prediction stability remains a challenge in autoregressive generative models, where minor variations in early inference steps often lead to significant semantic drift over extended sequences. A structured modulation mechanism was…

Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovation usually rely on expensive and incremental strategies to…

Large language models perform well in short text generation but still struggle with long text generation, particularly under complex constraints. Such tasks involve multiple tightly coupled objectives, including global structural…

Diffusion-based imitation learning improves Behavioral Cloning (BC) on multi-modal decision-making, but comes at the cost of significantly slower inference due to the recursion in the diffusion process. It urges us to design efficient…

End-to-end optimization has achieved state-of-the-art performance on many specific problems, but there is no straight-forward way to combine pretrained models for new problems. Here, we explore improving modularity by learning a post-hoc…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

Deep generative models provide a promising approach to de novo 3D peptide design. Most of them jointly model the distributions of peptide's position, orientation, and conformation, attempting to simultaneously converge to the target pocket.…

MeanFlow (MF) has recently been established as a framework for one-step generative modeling. However, its ``fastforward'' nature introduces key challenges in both the training objective and the guidance mechanism. First, the original MF's…

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent)…

Normalizing Flows are generative models that directly maximize the likelihood. Previously, the design of normalizing flows was largely constrained by the need for analytical invertibility. We overcome this constraint by a training procedure…

Causal representation learning seeks to recover latent factors that generate observational data through a mixing function. Needing assumptions on latent structures or relationships to achieve identifiability in general, prior works often…

Learning permutations is fundamental to sorting, ranking, and matching, but existing differentiable methods based on entropy-regularized Sinkhorn produce a single softened solution and collapse under ambiguity. We present PermFlow, a…

Flow-based generative models, conceptually attractive due to tractability of both the exact log-likelihood computation and latent-variable inference, and efficiency of both training and sampling, has led to a number of impressive empirical…

Diffusion and flow models have become the dominant paradigm for generative modeling on Riemannian manifolds, with successful applications in protein backbone generation and DNA sequence design. However, these methods require tens to…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

Vision-Language Latent Diffusion Models (LDMs) (Rombach et al., 2022) provide powerful generative priors for inverse problems. However, existing LDM-based inverse solvers typically require a large number of neural function evaluations…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a plethora of models have been constructed and trained on…

Accurate characterization of the equilibrium distributions of complex molecular systems and their dependence on environmental factors such as temperature is essential for understanding thermodynamic properties and transition mechanisms.…