arXiv subjects

Shengchao Liu

Publications and source records attributed to Shengchao Liu.

41 records · Page 3Linked to original sources

arXiv2021

Bad Global Minima Exist and SGD Can Reach Them

Several works have aimed to explain why overparameterized neural networks generalize well when trained by Stochastic Gradient Descent (SGD). The consensus explanation that has emerged credits the randomized nature of SGD for the bias of the training process towards low-complexity models and, thus, for implicit regularization. We take a careful look at this explanation in the context of image classification with common deep neural network architectures. We find that if we do not regularize \emph{explicitly}, then SGD can be easily made to converge to poorly-generalizing, high-complexity models: all it takes is to first train on a random labeling on the data, before switching to properly training with the correct labels. In contrast, we find that in the presence of explicit regularization, pretraining with random labels has no detrimental effect on SGD. We believe that our results give evidence that explicit regularization plays a far more important role in the success of overparameterized neural networks than what has been understood until now. Specifically, by penalizing complicated models independently of their fit to the data, regularization affects training dynamics also far away from optima, making simple models that fit the data well discoverable by local methods, such as SGD.

cs.LG↗

arXiv2021

Neural Sentence Ordering Based on Constraint Graphs

Sentence ordering aims at arranging a list of sentences in the correct order. Based on the observation that sentence order at different distances may rely on different types of information, we devise a new approach based on multi-granular orders between sentences. These orders form multiple constraint graphs, which are then encoded by Graph Isomorphism Networks and fused into sentence representations. Finally, sentence order is determined using the order-enhanced sentence representations. Our experiments on five benchmark datasets show that our method outperforms all the existing baselines significantly, achieving a new state-of-the-art performance. The results demonstrate the advantage of considering multiple types of order information and using graph neural networks to integrate sentence content and order information for the task. Our code is available at https://github.com/DaoD/ConstraintGraph4NSO.

cs.CL↗

arXiv2020

Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning

Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in deep generative models. However, current generative approaches exhibit a significant challenge as they do not ensure that the proposed molecular structures can be feasibly synthesized nor do they provide the synthesis routes of the proposed small molecules, thereby seriously limiting their practical applicability. In this work, we propose a novel forward synthesis framework powered by reinforcement learning (RL) for de novo drug design, Policy Gradient for Forward Synthesis (PGFS), that addresses this challenge by embedding the concept of synthetic accessibility directly into the de novo drug design system. In this setup, the agent learns to navigate through the immense synthetically accessible chemical space by subjecting commercially available small molecule building blocks to valid chemical reactions at every time step of the iterative virtual multi-step synthesis process. The proposed environment for drug discovery provides a highly challenging test-bed for RL algorithms owing to the large state space and high-dimensional continuous action space with hierarchical actions. PGFS achieves state-of-the-art performance in generating structures with high QED and penalized clogP. Moreover, we validate PGFS in an in-silico proof-of-concept associated with three HIV targets. Finally, we describe how the end-to-end training conceptualized in this study represents an important paradigm in radically expanding the synthesizable chemical space and automating the drug discovery process.

cs.LG↗

arXiv2019

N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules

Machine learning techniques have recently been adopted in various applications in medicine, biology, chemistry, and material engineering. An important task is to predict the properties of molecules, which serves as the main subroutine in many downstream applications such as virtual screening and drug design. Despite the increasing interest, the key challenge is to construct proper representations of molecules for learning algorithms. This paper introduces the N-gram graph, a simple unsupervised representation for molecules. The method first embeds the vertices in the molecule graph. It then constructs a compact representation for the graph by assembling the vertex embeddings in short walks in the graph, which we show is equivalent to a simple graph neural network that needs no training. The representations can thus be efficiently computed and then used with supervised learning methods for prediction. Experiments on 60 tasks from 10 benchmark datasets demonstrate its advantages over both popular graph neural networks and traditional representation methods. This is complemented by theoretical analysis showing its strong representation and prediction power.

cs.LG↗

arXiv2018

ATOMO: Communication-efficient Learning via Atomic Sparsification

Distributed model training suffers from communication overheads due to frequent gradient updates transmitted between compute nodes. To mitigate these overheads, several studies propose the use of sparsified stochastic gradients. We argue that these are facets of a general sparsification method that can operate on any possible atomic decomposition. Notable examples include element-wise, singular value, and Fourier decompositions. We present ATOMO, a general framework for atomic sparsification of stochastic gradients. Given a gradient, an atomic decomposition, and a sparsity budget, ATOMO gives a random unbiased sparsification of the atoms minimizing variance. We show that recent methods such as QSGD and TernGrad are special cases of ATOMO and that sparsifiying the singular value decomposition of neural networks gradients, rather than their coordinates, can lead to significantly faster distributed training.

stat.ML↗