Related papers: Energy-based View of Retrosynthesis

This work introduces a novel approach for the joint selection of model structure and parameter learning for nonlinear dynamical systems identification. Focusing on a specific Recurrent Neural Networks (RNNs) family, i.e., Nonlinear…

Evolutionary accumulation models (EvAMs) are an emerging class of machine learning methods designed to infer the evolutionary pathways by which features are acquired. Applications include cancer evolution (accumulation of mutations),…

This work studies the learning problem of the energy-based prior model and the multi-layer generator model. The multi-layer generator model, which contains multiple layers of latent variables organized in a top-down hierarchical structure,…

In this work, we present Enhanced Representation-Based Sampling (ERBS), a novel enhanced sampling method designed to generate structurally diverse training datasets for machine-learned interatomic potentials. ERBS automatically identifies…

Training energy-based models (EBMs) on discrete spaces is challenging because sampling over such spaces can be difficult. We propose to train discrete EBMs with energy discrepancy (ED), a novel type of contrastive loss functional which only…

Retrosynthesis, which aims to identify viable synthetic pathways for target molecules by decomposing them into simpler precursors, is often treated as a search problem. However, its complexity arises from multi-branched tree-structured…

Latent space Energy-Based Models (EBMs), also known as energy-based priors, have drawn growing interests in the field of generative modeling due to its flexibility in the formulation and strong modeling power of the latent space. However,…

In this paper, we present a Bayesian view on model-based reinforcement learning. We use expert knowledge to impose structure on the transition model and present an efficient learning scheme based on variational inference. This scheme is…

Retrosynthesis planning remains a central challenge in molecular discovery due to the vast and complex chemical reaction space. While traditional template-based methods offer tractability, they suffer from poor scalability and limited…

This paper studies a curious phenomenon in learning energy-based model (EBM) using MCMC. In each learning iteration, we generate synthesized examples by running a non-convergent, non-mixing, and non-persistent short-run MCMC toward the…

In this report we review memory-based meta-learning as a tool for building sample-efficient strategies that learn from past experience to adapt to any task within a target class. Our goal is to equip the reader with the conceptual…

Learning energy-based models (EBMs) is known to be difficult especially on discrete data where gradient-based learning strategies cannot be applied directly. Although ratio matching is a sound method to learn discrete EBMs, it suffers from…

Recommender systems aim to find an accurate and efficient mapping from historic data of user-preferred items to a new item that is to be liked by a user. Towards this goal, energy-based sequence generative adversarial nets (EB-SeqGANs) are…

Massively multilingual sentence representation models, e.g., LASER, SBERT-distill, and LaBSE, help significantly improve cross-lingual downstream tasks. However, the use of a large amount of data or inefficient model architectures results…

Recently, template-based (TB) and template-free (TF) molecule graph learning methods have shown promising results to retrosynthesis. TB methods are more accurate using pre-encoded reaction templates, and TF methods are more scalable by…

Cross-entropy (CE) training provides dense and scalable supervision for language models, but it optimizes next-token prediction under teacher forcing rather than sequence-level behavior under model rollouts. We introduce a feature-matching…

Random sample consensus (RANSAC), which is based on a repetitive sampling from a given dataset, is one of the most popular robust estimation methods. In this study, an energy-based model (EBM) for robust estimation that has a similar scheme…

Large Language Models (LLMs) are known for their expensive and time-consuming training. Thus, oftentimes, LLMs are fine-tuned to address a specific task, given the pretrained weights of a pre-trained LLM considered a foundation model. In…

Score-based generative models have recently achieved remarkable success. While they are usually parameterized by the score, an alternative way is to use a series of time-dependent energy-based models (EBMs), where the score is obtained from…

The discrepancy between maximum likelihood estimation (MLE) and task measures such as BLEU score has been studied before for autoregressive neural machine translation (NMT) and resulted in alternative training algorithms (Ranzato et al.,…